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ENAMINE-ZINC06787183

 MMsINC code: MMs01697086
Type: Neutral
Formula: C16H13N3O2S
SMILES:   s1cc(nc1Nc1ccccc1)-c1cc(C(=O)N)c(O)cc1
InChI:   InChI=1/C16H13N3O2S/c17-15(21)12-8-10(6-7-14(12)20)13-9-22-16(19-13)18-11-4-2-1-3-5-11/h1-9,20H,(H2,17,21)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.365 g/mol  logS: -4.76192  SlogP: 3.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170478  Sterimol/B1: 2.76809  Sterimol/B2: 2.93707  Sterimol/B3: 4.46808
  Sterimol/B4: 5.1655  Sterimol/L: 16.9738 
 
 Surface and Volume Properties
  Accessible surface: 535.336  Positive charged surface: 295.382  Negative charged surface: 239.954  Volume: 279.125
  Hydrophobic surface: 353.036  Hydrophilic surface: 182.3
 
 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.