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OTAVA-ZINC01930643

 MMsINC code: MMs02568516
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1cc(c2c1ncnc2Nc1cc(ccc1)C(O)=O)-c1ccc(cc1)CC
InChI:   InChI=1/C21H17N3O2S/c1-2-13-6-8-14(9-7-13)17-11-27-20-18(17)19(22-12-23-20)24-16-5-3-4-15(10-16)21(25)26/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=90.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -7.86917  SlogP: 5.36247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767199  Sterimol/B1: 3.0642  Sterimol/B2: 3.78669  Sterimol/B3: 4.62628
  Sterimol/B4: 9.8209  Sterimol/L: 13.7776 
 
 Surface and Volume Properties
  Accessible surface: 611.09  Positive charged surface: 342.638  Negative charged surface: 263.545  Volume: 346.75
  Hydrophobic surface: 424.53  Hydrophilic surface: 186.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02568517
OTAVA-ZINC01930643