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CHEMBRIDGE-ZINC02867469

 MMsINC code: MMs00729761
Type: Neutral
Formula: C21H15ClN4O3S
SMILES:   Clc1cc2c(nc(cc2C(=O)Nc2sc(C(OC)=O)c(n2)C)-c2cccnc2)cc1
InChI:   InChI=1/C21H15ClN4O3S/c1-11-18(20(28)29-2)30-21(24-11)26-19(27)15-9-17(12-4-3-7-23-10-12)25-16-6-5-13(22)8-14(15)16/h3-10H,1-2H3,(H,24,26,27)

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Potential Energy
Epot(MMFF94)=109.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.895 g/mol  logS: -6.13415  SlogP: 4.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00375575  Sterimol/B1: 2.52963  Sterimol/B2: 2.72743  Sterimol/B3: 2.91391
  Sterimol/B4: 11.0323  Sterimol/L: 18.8572 
 
 Surface and Volume Properties
  Accessible surface: 691.163  Positive charged surface: 390.061  Negative charged surface: 290.565  Volume: 377.625
  Hydrophobic surface: 561.989  Hydrophilic surface: 129.174
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.