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PUBCHEM-ZINC06182035

 MMsINC code: MMs03584898
Type: Neutral
Formula: C15H12N2O2S
SMILES:   s1nnc(-c2ccccc2)c1Oc1ccc(OC)cc1
InChI:   InChI=1/C15H12N2O2S/c1-18-12-7-9-13(10-8-12)19-15-14(16-17-20-15)11-5-3-2-4-6-11/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -4.61868  SlogP: 4.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537546  Sterimol/B1: 3.43063  Sterimol/B2: 3.73739  Sterimol/B3: 3.86145
  Sterimol/B4: 5.8457  Sterimol/L: 16.369 
 
 Surface and Volume Properties
  Accessible surface: 504.123  Positive charged surface: 309.077  Negative charged surface: 195.046  Volume: 260.625
  Hydrophobic surface: 447.09  Hydrophilic surface: 57.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.