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CHEMBRIDGE-ZINC01913476

 MMsINC code: MMs00699981
Type: Neutral
Formula: C21H16ClN3OS2
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2SCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C21H16ClN3OS2/c1-13-3-2-4-16(9-13)25-18(26)11-28-21-19-17(10-27-20(19)23-12-24-21)14-5-7-15(22)8-6-14/h2-10,12H,11H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=120.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.964 g/mol  logS: -9.51635  SlogP: 6.05092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369073  Sterimol/B1: 2.37277  Sterimol/B2: 4.07985  Sterimol/B3: 5.958
  Sterimol/B4: 7.58577  Sterimol/L: 18.1121 
 
 Surface and Volume Properties
  Accessible surface: 657.938  Positive charged surface: 342.32  Negative charged surface: 310.872  Volume: 371.625
  Hydrophobic surface: 543.101  Hydrophilic surface: 114.837
 
 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.