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OTAVA-ZINC05372402

 MMsINC code: MMs02593327
Type: Neutral
Formula: C12H10N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C/c1cc(O)ccc1
InChI:   InChI=1/C12H10N2O2S/c15-9-3-1-2-8(6-9)7-10-11(16)14-5-4-13-12(14)17-10/h1-3,6-7,15H,4-5H2/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -2.86633  SlogP: 1.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175587  Sterimol/B1: 2.33084  Sterimol/B2: 2.8771  Sterimol/B3: 3.42123
  Sterimol/B4: 5.25037  Sterimol/L: 13.6582 
 
 Surface and Volume Properties
  Accessible surface: 436.007  Positive charged surface: 259.74  Negative charged surface: 176.266  Volume: 215.75
  Hydrophobic surface: 280.434  Hydrophilic surface: 155.573
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.