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PUBCHEM-ZINC05562031

 MMsINC code: MMs03307638
Type: Neutral
Formula: C14H13IN2O2S
SMILES:   Ic1cc(ccc1)/C(=N/NS(=O)(=O)c1ccccc1)/C
InChI:   InChI=1/C14H13IN2O2S/c1-11(12-6-5-7-13(15)10-12)16-17-20(18,19)14-8-3-2-4-9-14/h2-10,17H,1H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.24 g/mol  logS: -4.81032  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112418  Sterimol/B1: 2.10198  Sterimol/B2: 2.89244  Sterimol/B3: 5.29726
  Sterimol/B4: 7.26981  Sterimol/L: 15.81 
 
 Surface and Volume Properties
  Accessible surface: 544.251  Positive charged surface: 221.444  Negative charged surface: 322.807  Volume: 283.875
  Hydrophobic surface: 458.797  Hydrophilic surface: 85.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.