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PUBCHEM-ZINC02866355

 MMsINC code: MMs02946460
Type: Neutral
Formula: C10H12INO3S
SMILES:   Ic1cc(S(=O)(=O)NCC=C)ccc1OC
InChI:   InChI=1/C10H12INO3S/c1-3-6-12-16(13,14)8-4-5-10(15-2)9(11)7-8/h3-5,7,12H,1,6H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.18 g/mol  logS: -2.76099  SlogP: 1.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143021  Sterimol/B1: 2.47274  Sterimol/B2: 3.21482  Sterimol/B3: 5.76111
  Sterimol/B4: 6.20596  Sterimol/L: 13.5688 
 
 Surface and Volume Properties
  Accessible surface: 484.118  Positive charged surface: 237  Negative charged surface: 247.118  Volume: 237.5
  Hydrophobic surface: 340.475  Hydrophilic surface: 143.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.