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PUBCHEM-ZINC03704485

 MMsINC code: MMs03050603
Type: Neutral
Formula: C11H12IN3O2S
SMILES:   Ic1c([nH]nc1N)-c1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C11H12IN3O2S/c1-2-18(16,17)8-5-3-7(4-6-8)10-9(12)11(13)15-14-10/h3-6H,2H2,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.206 g/mol  logS: -3.70766  SlogP: 2.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446318  Sterimol/B1: 2.46368  Sterimol/B2: 3.6181  Sterimol/B3: 4.29513
  Sterimol/B4: 4.77598  Sterimol/L: 15.7298 
 
 Surface and Volume Properties
  Accessible surface: 485.728  Positive charged surface: 234.626  Negative charged surface: 251.101  Volume: 253.75
  Hydrophobic surface: 274.133  Hydrophilic surface: 211.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.