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ENAMINE-ZINC02624316

 MMsINC code: MMs01257570
Type: Neutral
Formula: C21H17ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2c3c([nH]c2)cccc3)n1CC=C
InChI:   InChI=1/C21H17ClN4OS/c1-2-11-26-20(14-7-9-15(22)10-8-14)24-25-21(26)28-13-19(27)17-12-23-18-6-4-3-5-16(17)18/h2-10,12,23H,1,11,13H2

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Potential Energy
Epot(MMFF94)=88.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.913 g/mol  logS: -7.80586  SlogP: 5.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011238  Sterimol/B1: 2.097  Sterimol/B2: 2.38794  Sterimol/B3: 3.51977
  Sterimol/B4: 8.24901  Sterimol/L: 22.0435 
 
 Surface and Volume Properties
  Accessible surface: 669.286  Positive charged surface: 316.252  Negative charged surface: 347.887  Volume: 369.625
  Hydrophobic surface: 480.462  Hydrophilic surface: 188.824
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.