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PUBCHEM-ZINC03704498

 MMsINC code: MMs03050612
Type: Neutral
Formula: C12H14IN3O2S
SMILES:   Ic1c([nH]nc1N)-c1cc(ccc1S(=O)(=O)CC)C
InChI:   InChI=1/C12H14IN3O2S/c1-3-19(17,18)9-5-4-7(2)6-8(9)11-10(13)12(14)16-15-11/h4-6H,3H2,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.233 g/mol  logS: -4.18158  SlogP: 2.36552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141412  Sterimol/B1: 2.72076  Sterimol/B2: 4.23702  Sterimol/B3: 4.50878
  Sterimol/B4: 7.38433  Sterimol/L: 11.8786 
 
 Surface and Volume Properties
  Accessible surface: 490.241  Positive charged surface: 249.385  Negative charged surface: 240.856  Volume: 269.75
  Hydrophobic surface: 306.025  Hydrophilic surface: 184.216
 
 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.