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PUBCHEM-ZINC05590625

 MMsINC code: MMs03315600
Type: Neutral
Formula: C10H10INO2S
SMILES:   Ic1ccc(NC2C=CS(=O)(=O)C2)cc1
InChI:   InChI=1/C10H10INO2S/c11-8-1-3-9(4-2-8)12-10-5-6-15(13,14)7-10/h1-6,10,12H,7H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.165 g/mol  logS: -2.70544  SlogP: 2.0138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102167  Sterimol/B1: 2.49422  Sterimol/B2: 3.38459  Sterimol/B3: 3.67501
  Sterimol/B4: 5.07863  Sterimol/L: 14.868 
 
 Surface and Volume Properties
  Accessible surface: 441.193  Positive charged surface: 169.304  Negative charged surface: 271.889  Volume: 219.5
  Hydrophobic surface: 342.51  Hydrophilic surface: 98.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.