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PUBCHEM-ZINC00420041

 MMsINC code: MMs02680502
Type: Neutral
Formula: C11H8N2O2S
SMILES:   s1cccc1-c1oc(nn1)-c1oc(cc1)C
InChI:   InChI=1/C11H8N2O2S/c1-7-4-5-8(14-7)10-12-13-11(15-10)9-3-2-6-16-9/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -5.54096  SlogP: 3.36652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421544  Sterimol/B1: 2.19159  Sterimol/B2: 2.46754  Sterimol/B3: 2.51205
  Sterimol/B4: 5.64287  Sterimol/L: 15.0684 
 
 Surface and Volume Properties
  Accessible surface: 441.352  Positive charged surface: 202.747  Negative charged surface: 238.605  Volume: 204.625
  Hydrophobic surface: 357.84  Hydrophilic surface: 83.512
 
 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.