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CHEMBRIDGE-ZINC01116578

 MMsINC code: MMs00663413
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C20H21ClN2O4S/c1-4-25-15-9-12(10-16(26-5-2)18(15)27-6-3)19(24)23-20-22-14-8-7-13(21)11-17(14)28-20/h7-11H,4-6H2,1-3H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=93.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -6.50878  SlogP: 5.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153643  Sterimol/B1: 2.49394  Sterimol/B2: 2.50337  Sterimol/B3: 3.26516
  Sterimol/B4: 11.6338  Sterimol/L: 20.2168 
 
 Surface and Volume Properties
  Accessible surface: 718.13  Positive charged surface: 427.321  Negative charged surface: 290.809  Volume: 377.5
  Hydrophobic surface: 562.374  Hydrophilic surface: 155.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.