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PUBCHEM-ZINC05649581

 MMsINC code: MMs03335647
Type: Neutral
Formula: C14H9IN2O2S
SMILES:   Ic1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=NC\1=O)N
InChI:   InChI=1/C14H9IN2O2S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.208 g/mol  logS: -6.42969  SlogP: 3.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00180583  Sterimol/B1: 2.35997  Sterimol/B2: 2.40979  Sterimol/B3: 4.20502
  Sterimol/B4: 6.78383  Sterimol/L: 16.3512 
 
 Surface and Volume Properties
  Accessible surface: 525.007  Positive charged surface: 224.965  Negative charged surface: 300.041  Volume: 273.5
  Hydrophobic surface: 355.302  Hydrophilic surface: 169.705
 
 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.