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ENAMINE-ZINC06113385

 MMsINC code: MMs01657575
Type: Neutral
Formula: C20H17ClN2O4S
SMILES:   Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1sc2c(c1)cccc2)C
InChI:   InChI=1/C20H17ClN2O4S/c1-23(11-18(24)22-15-8-4-3-7-14(15)21)19(25)12-27-20(26)17-10-13-6-2-5-9-16(13)28-17/h2-10H,11-12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.885 g/mol  logS: -6.21726  SlogP: 3.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386435  Sterimol/B1: 2.43613  Sterimol/B2: 2.76702  Sterimol/B3: 4.23619
  Sterimol/B4: 8.05766  Sterimol/L: 21.2676 
 
 Surface and Volume Properties
  Accessible surface: 686.369  Positive charged surface: 355.403  Negative charged surface: 324.879  Volume: 364.875
  Hydrophobic surface: 580.887  Hydrophilic surface: 105.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.