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


CHEMDIV-ZINC02939782

 MMsINC code: MMs00895006
Type: Ionized
Formula: C29H33N4O3S2+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(cc3)C(C
)C)CC2)cc1)C
InChI:   InChI=1/C29H32N4O3S2/c1-20(2)22-7-11-25(12-8-22)38(35,36)33-16-14-32(15-17-33)19-28(34)30-24-9-5-23(6-10-24)29-31-26-13-4-21(3)18-27(26)37-29/h4-13,18,20H,14-17,19H2,1-3H3,(H,30,34)/p+1

Download   format file 
Drug Similarity  |  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)=114.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.74 g/mol  logS: -8.66626  SlogP: 3.92302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030201  Sterimol/B1: 3.56367  Sterimol/B2: 4.84986  Sterimol/B3: 5.70326
  Sterimol/B4: 6.57899  Sterimol/L: 24.1741 
 
 Surface and Volume Properties
  Accessible surface: 872.915  Positive charged surface: 536.89  Negative charged surface: 336.026  Volume: 523.625
  Hydrophobic surface: 686.227  Hydrophilic surface: 186.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00895005
CHEMDIV-ZINC02939782