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ASINEX-ZINC00862267

 MMsINC code: MMs00197821
Type: Neutral
Formula: C14H13IN2O3S
SMILES:   Ic1ccccc1NC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13IN2O3S/c1-10-6-8-11(9-7-10)21(19,20)17-14(18)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.239 g/mol  logS: -4.94058  SlogP: 3.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139171  Sterimol/B1: 2.37581  Sterimol/B2: 4.54281  Sterimol/B3: 5.08255
  Sterimol/B4: 7.83612  Sterimol/L: 13.8654 
 
 Surface and Volume Properties
  Accessible surface: 549.092  Positive charged surface: 240.999  Negative charged surface: 308.093  Volume: 290.5
  Hydrophobic surface: 442.548  Hydrophilic surface: 106.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.