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PUBCHEM-ZINC06470595

 MMsINC code: MMs03751773
Type: Neutral
Formula: C16H12INO2S2
SMILES:   Ic1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC)C/1=O
InChI:   InChI=1/C16H12INO2S2/c1-2-18-15(19)14(22-16(18)21)9-12-7-8-13(20-12)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.313 g/mol  logS: -7.70343  SlogP: 4.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356977  Sterimol/B1: 2.1518  Sterimol/B2: 4.01913  Sterimol/B3: 4.44368
  Sterimol/B4: 7.99038  Sterimol/L: 16.312 
 
 Surface and Volume Properties
  Accessible surface: 571.46  Positive charged surface: 225.084  Negative charged surface: 346.377  Volume: 317.625
  Hydrophobic surface: 425.168  Hydrophilic surface: 146.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.