logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05579723

 MMsINC code: MMs02477721
Type: Neutral
Formula: C25H22Cl2N5O5S2+
SMILES:   Clc1cc(S)c(S(=O)(=O)N/C(/[n+]2ccc(N(C)C)cc2)=C\2/C(=O)N(c3cc
c(Cl)cc3)C(=O)NC/2=O)cc1C
InChI:   InChI=1/C25H21Cl2N5O5S2/c1-14-12-20(19(38)13-18(14)27)39(36,37)29-22(31-10-8-16(9-11-31)30(2)3)21-23(33)28-25(35)32(24(21)34)17-6-4-15(26)5-7-17/h4-13H,1-3H3,(H2-,28,29,33,34,35,38)/p+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=109.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.519 g/mol  logS: -7.49516  SlogP: 3.37412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893662  Sterimol/B1: 3.40032  Sterimol/B2: 4.43341  Sterimol/B3: 5.53405
  Sterimol/B4: 8.48947  Sterimol/L: 19.5314 
 
 Surface and Volume Properties
  Accessible surface: 775.692  Positive charged surface: 394.553  Negative charged surface: 381.139  Volume: 493.625
  Hydrophobic surface: 571.88  Hydrophilic surface: 203.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.