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PUBCHEM-ZINC02582346

 MMsINC code: MMs02904252
Type: Neutral
Formula: C9H10INO2S
SMILES:   Ic1ccc(S(=O)(=O)NC2CC2)cc1
InChI:   InChI=1/C9H10INO2S/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.154 g/mol  logS: -2.76676  SlogP: 1.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172104  Sterimol/B1: 3.04945  Sterimol/B2: 3.55622  Sterimol/B3: 4.62523
  Sterimol/B4: 5.3181  Sterimol/L: 13.091 
 
 Surface and Volume Properties
  Accessible surface: 435.746  Positive charged surface: 178.997  Negative charged surface: 256.749  Volume: 210.5
  Hydrophobic surface: 313.528  Hydrophilic surface: 122.218
 
 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.