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ENAMINE-ZINC06584734

 MMsINC code: MMs01677804
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CO)cc1)C
InChI:   InChI=1/C16H14N2O2S/c1-10-2-7-13-14(8-10)21-16(18-13)11-3-5-12(6-4-11)17-15(20)9-19/h2-8,19H,9H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.22912  SlogP: 3.20252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00706769  Sterimol/B1: 2.42432  Sterimol/B2: 2.62633  Sterimol/B3: 3.98129
  Sterimol/B4: 4.39692  Sterimol/L: 18.9363 
 
 Surface and Volume Properties
  Accessible surface: 540.237  Positive charged surface: 314.542  Negative charged surface: 225.695  Volume: 275.5
  Hydrophobic surface: 413.985  Hydrophilic surface: 126.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.