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PUBCHEM-ZINC06001692

 MMsINC code: MMs03484209
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(C)C1=N\C(=C/c2ccc(OC)cc2)\C(=O)N1C
InChI:   InChI=1/C13H14N2O2S/c1-15-12(16)11(14-13(15)18-3)8-9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.72553  SlogP: 2.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361633  Sterimol/B1: 2.03395  Sterimol/B2: 2.33563  Sterimol/B3: 3.5724
  Sterimol/B4: 7.20951  Sterimol/L: 16.0722 
 
 Surface and Volume Properties
  Accessible surface: 493.708  Positive charged surface: 331.299  Negative charged surface: 162.41  Volume: 245.375
  Hydrophobic surface: 408.678  Hydrophilic surface: 85.03
 
 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.