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CHEMBRIDGE-ZINC01132441

 MMsINC code: MMs00667534
Type: Neutral
Formula: C22H17ClN6O2S
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2ccc(cc2)C(=O)N)-c2ccncc2)cc1
InChI:   InChI=1/C22H17ClN6O2S/c23-16-3-7-18(8-4-16)29-21(15-9-11-25-12-10-15)27-28-22(29)32-13-19(30)26-17-5-1-14(2-6-17)20(24)31/h1-12H,13H2,(H2,24,31)(H,26,30)

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Potential Energy
Epot(MMFF94)=133.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.937 g/mol  logS: -7.73475  SlogP: 3.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204226  Sterimol/B1: 2.67338  Sterimol/B2: 4.4321  Sterimol/B3: 6.14526
  Sterimol/B4: 6.24824  Sterimol/L: 21.6931 
 
 Surface and Volume Properties
  Accessible surface: 722.129  Positive charged surface: 394.532  Negative charged surface: 327.597  Volume: 404.25
  Hydrophobic surface: 493.88  Hydrophilic surface: 228.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.