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PUBCHEM-ZINC00382756

 MMsINC code: MMs02668045
Type: Neutral
Formula: C9H12INO3S
SMILES:   Ic1cc(S(=O)(=O)NCC)ccc1OC
InChI:   InChI=1/C9H12INO3S/c1-3-11-15(12,13)7-4-5-9(14-2)8(10)6-7/h4-6,11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.169 g/mol  logS: -2.59197  SlogP: 1.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127568  Sterimol/B1: 2.37129  Sterimol/B2: 4.84449  Sterimol/B3: 5.14822
  Sterimol/B4: 5.47111  Sterimol/L: 13.5001 
 
 Surface and Volume Properties
  Accessible surface: 460.309  Positive charged surface: 241.513  Negative charged surface: 218.796  Volume: 226.125
  Hydrophobic surface: 351.442  Hydrophilic surface: 108.867
 
 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.