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ENAMINE-ZINC05827184

 MMsINC code: MMs01641454
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(=O)(=O)(Nc1cc2[nH]ncc2cc1)\C=C\c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c19-21(20,9-8-12-4-2-1-3-5-12)18-14-7-6-13-11-16-17-15(13)10-14/h1-11,18H,(H,16,17)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -3.54605  SlogP: 2.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100257  Sterimol/B1: 2.5699  Sterimol/B2: 3.61731  Sterimol/B3: 4.01031
  Sterimol/B4: 7.44742  Sterimol/L: 14.705 
 
 Surface and Volume Properties
  Accessible surface: 523.286  Positive charged surface: 272.184  Negative charged surface: 245.699  Volume: 269.125
  Hydrophobic surface: 378.797  Hydrophilic surface: 144.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.