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ENAMINE-ZINC02639524

 MMsINC code: MMs01268133
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)Nc1sc(cn1)C)c1ccccc1
InChI:   InChI=1/C20H18ClN3O2S/c1-13-12-22-20(27-13)24-18(25)11-17(14-7-3-2-4-8-14)23-19(26)15-9-5-6-10-16(15)21/h2-10,12,17H,11H2,1H3,(H,23,26)(H,22,24,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -5.69631  SlogP: 4.70032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947691  Sterimol/B1: 3.84679  Sterimol/B2: 4.81297  Sterimol/B3: 5.44182
  Sterimol/B4: 7.84085  Sterimol/L: 16.7712 
 
 Surface and Volume Properties
  Accessible surface: 668.91  Positive charged surface: 357.884  Negative charged surface: 311.025  Volume: 363
  Hydrophobic surface: 595.786  Hydrophilic surface: 73.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.