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


OTAVA-ZINC06143937

 MMsINC code: MMs02607067
Type: Tautomer
Formula: C26H30ClN3O6S
SMILES:   Clc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(S(=O)(=O)
N(C)C)cc1
InChI:   InChI=1/C26H30ClN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,23,32H,3,12-17H2,1-2H3/t23-/m1/s1

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)=102.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.06 g/mol  logS: -4.90159  SlogP: 2.9864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163689  Sterimol/B1: 2.47078  Sterimol/B2: 5.35354  Sterimol/B3: 6.89187
  Sterimol/B4: 10.9696  Sterimol/L: 18.0928 
 
 Surface and Volume Properties
  Accessible surface: 838.894  Positive charged surface: 533.82  Negative charged surface: 305.074  Volume: 488.875
  Hydrophobic surface: 661.157  Hydrophilic surface: 177.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02607066
OTAVA-ZINC06143937