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PUBCHEM-ZINC06281064

 MMsINC code: MMs03656482
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1cc(C)c(O)c(c1)C
InChI:   InChI=1/C12H12N2O2S/c1-6-3-8(4-7(2)10(6)15)5-9-11(16)14-12(17)13-9/h3-5,15H,1-2H3,(H2,13,14,16,17)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.6737  SlogP: 1.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547936  Sterimol/B1: 2.36532  Sterimol/B2: 2.40231  Sterimol/B3: 3.25759
  Sterimol/B4: 6.55028  Sterimol/L: 14.2646 
 
 Surface and Volume Properties
  Accessible surface: 452.099  Positive charged surface: 254.655  Negative charged surface: 197.444  Volume: 226.375
  Hydrophobic surface: 243.461  Hydrophilic surface: 208.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.