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PUBCHEM-ZINC05900960

 MMsINC code: MMs03436087
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(CC)C1=NC(=O)/C(/N1)=C\c1ccc(OC)cc1
InChI:   InChI=1/C13H14N2O2S/c1-3-18-13-14-11(12(16)15-13)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,16)/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -4.15873  SlogP: 2.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167588  Sterimol/B1: 2.24343  Sterimol/B2: 2.52236  Sterimol/B3: 2.98096
  Sterimol/B4: 6.73829  Sterimol/L: 17.0032 
 
 Surface and Volume Properties
  Accessible surface: 498.291  Positive charged surface: 310.121  Negative charged surface: 188.169  Volume: 248.25
  Hydrophobic surface: 344.86  Hydrophilic surface: 153.431
 
 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.