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CHEMDIV-ZINC00499380

 MMsINC code: MMs00854189
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S(Cc1ccccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C13H10N2O2S/c1-2-5-10(6-3-1)9-18-13-15-14-12(17-13)11-7-4-8-16-11/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -6.3104  SlogP: 3.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350726  Sterimol/B1: 3.06309  Sterimol/B2: 3.6174  Sterimol/B3: 3.61917
  Sterimol/B4: 3.78052  Sterimol/L: 17.5572 
 
 Surface and Volume Properties
  Accessible surface: 490.372  Positive charged surface: 230.329  Negative charged surface: 260.043  Volume: 232.125
  Hydrophobic surface: 363.122  Hydrophilic surface: 127.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.