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PUBCHEM-ZINC00529116

 MMsINC code: MMs02700146
Type: Neutral
Formula: C10H14INO2S
SMILES:   Ic1ccc(S(=O)(=O)N(CCC)C)cc1
InChI:   InChI=1/C10H14INO2S/c1-3-8-12(2)15(13,14)10-6-4-9(11)5-7-10/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.197 g/mol  logS: -2.81894  SlogP: 2.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180958  Sterimol/B1: 2.2939  Sterimol/B2: 3.1001  Sterimol/B3: 4.78496
  Sterimol/B4: 6.68815  Sterimol/L: 12.7157 
 
 Surface and Volume Properties
  Accessible surface: 452.542  Positive charged surface: 224.585  Negative charged surface: 227.958  Volume: 237.75
  Hydrophobic surface: 373.685  Hydrophilic surface: 78.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.