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ASINEX-ZINC03029896

 MMsINC code: MMs00283847
Type: Neutral
Formula: C14H8INO3S
SMILES:   Ic1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=O)NC\1=O
InChI:   InChI=1/C14H8INO3S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(17)16-14(18)20-12/h1-7H,(H,16,17,18)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.192 g/mol  logS: -6.22893  SlogP: 3.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308814  Sterimol/B1: 2.42113  Sterimol/B2: 2.42671  Sterimol/B3: 3.77615
  Sterimol/B4: 6.50753  Sterimol/L: 15.8824 
 
 Surface and Volume Properties
  Accessible surface: 510.861  Positive charged surface: 194.239  Negative charged surface: 316.622  Volume: 267
  Hydrophobic surface: 353.564  Hydrophilic surface: 157.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.