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ENAMINE-ZINC03329030

 MMsINC code: MMs01375404
Type: Neutral
Formula: C13H12INO2S
SMILES:   Ic1cc(NS(=O)(=O)c2cc(ccc2)C)ccc1
InChI:   InChI=1/C13H12INO2S/c1-10-4-2-7-13(8-10)18(16,17)15-12-6-3-5-11(14)9-12/h2-9,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.214 g/mol  logS: -4.51216  SlogP: 3.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178977  Sterimol/B1: 2.63743  Sterimol/B2: 3.64245  Sterimol/B3: 4.73558
  Sterimol/B4: 5.39242  Sterimol/L: 14.5769 
 
 Surface and Volume Properties
  Accessible surface: 495.559  Positive charged surface: 217.342  Negative charged surface: 278.217  Volume: 259.5
  Hydrophobic surface: 414.192  Hydrophilic surface: 81.367
 
 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.