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PUBCHEM-ZINC05926688

 MMsINC code: MMs03447045
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S=C1N(CC)C(=O)/C(/N1C)=C/c1ccccc1O
InChI:   InChI=1/C13H14N2O2S/c1-3-15-12(17)10(14(2)13(15)18)8-9-6-4-5-7-11(9)16/h4-8,16H,3H2,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.70493  SlogP: 1.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06593  Sterimol/B1: 2.28964  Sterimol/B2: 2.52129  Sterimol/B3: 3.42027
  Sterimol/B4: 7.37967  Sterimol/L: 13.1711 
 
 Surface and Volume Properties
  Accessible surface: 466.242  Positive charged surface: 289.433  Negative charged surface: 176.809  Volume: 245.625
  Hydrophobic surface: 318.539  Hydrophilic surface: 147.703
 
 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.