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ENAMINE-ZINC03391312

 MMsINC code: MMs01413651
Type: Neutral
Formula: C14H12INO3S
SMILES:   Ic1ccccc1C(OCC(=O)NCc1sccc1)=O
InChI:   InChI=1/C14H12INO3S/c15-12-6-2-1-5-11(12)14(18)19-9-13(17)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.224 g/mol  logS: -4.50527  SlogP: 3.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206034  Sterimol/B1: 2.55308  Sterimol/B2: 3.34501  Sterimol/B3: 3.86194
  Sterimol/B4: 7.181  Sterimol/L: 18.1779 
 
 Surface and Volume Properties
  Accessible surface: 561.924  Positive charged surface: 257.675  Negative charged surface: 304.249  Volume: 284
  Hydrophobic surface: 484.027  Hydrophilic surface: 77.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.