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PUBCHEM-ZINC00642696

 MMsINC code: MMs02718862
Type: Neutral
Formula: C12H16INO2S
SMILES:   Ic1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C12H16INO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.235 g/mol  logS: -3.68552  SlogP: 2.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17391  Sterimol/B1: 2.78076  Sterimol/B2: 4.21941  Sterimol/B3: 4.28944
  Sterimol/B4: 5.98791  Sterimol/L: 13.5271 
 
 Surface and Volume Properties
  Accessible surface: 489.459  Positive charged surface: 246.889  Negative charged surface: 242.57  Volume: 256.75
  Hydrophobic surface: 413.776  Hydrophilic surface: 75.683
 
 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.