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PUBCHEM-ZINC00586291

 MMsINC code: MMs02710905
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S=C1N(C)C(=O)/C(/N1C)=C/c1ccc(O)cc1
InChI:   InChI=1/C12H12N2O2S/c1-13-10(11(16)14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-7,15H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.37772  SlogP: 1.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524238  Sterimol/B1: 2.01573  Sterimol/B2: 2.4312  Sterimol/B3: 3.18184
  Sterimol/B4: 6.95354  Sterimol/L: 14.2114 
 
 Surface and Volume Properties
  Accessible surface: 447.714  Positive charged surface: 288.896  Negative charged surface: 158.818  Volume: 229.25
  Hydrophobic surface: 306.614  Hydrophilic surface: 141.1
 
 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.