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CHEMBRIDGE-ZINC01925571

 MMsINC code: MMs00700132
Type: Neutral
Formula: C20H17ClN2O2S2
SMILES:   Clc1ccc(NC(=O)c2c3CCCCc3sc2NC(=O)c2sccc2)cc1
InChI:   InChI=1/C20H17ClN2O2S2/c21-12-7-9-13(10-8-12)22-19(25)17-14-4-1-2-5-15(14)27-20(17)23-18(24)16-6-3-11-26-16/h3,6-11H,1-2,4-5H2,(H,22,25)(H,23,24)

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Potential Energy
Epot(MMFF94)=84.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.953 g/mol  logS: -6.91964  SlogP: 5.84634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638049  Sterimol/B1: 2.78713  Sterimol/B2: 3.19791  Sterimol/B3: 3.78376
  Sterimol/B4: 12.4728  Sterimol/L: 15.7689 
 
 Surface and Volume Properties
  Accessible surface: 652.296  Positive charged surface: 321.672  Negative charged surface: 330.624  Volume: 362
  Hydrophobic surface: 585.422  Hydrophilic surface: 66.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.