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CHEMBRIDGE-ZINC00656037

 MMsINC code: MMs00638089
Type: Neutral
Formula: C22H18ClN3O2S2
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1sc(C)c(CC)c1C(=O)N
InChI:   InChI=1/C22H18ClN3O2S2/c1-3-12-11(2)29-22(19(12)20(24)27)26-21(28)14-10-16(17-8-9-18(23)30-17)25-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H2,24,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=98.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.99 g/mol  logS: -8.2129  SlogP: 5.90019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235409  Sterimol/B1: 2.06984  Sterimol/B2: 4.54924  Sterimol/B3: 7.21959
  Sterimol/B4: 7.85455  Sterimol/L: 16.52 
 
 Surface and Volume Properties
  Accessible surface: 696.408  Positive charged surface: 331.935  Negative charged surface: 359.589  Volume: 396.5
  Hydrophobic surface: 544.918  Hydrophilic surface: 151.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.