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CHEMBRIDGE-ZINC01152087

 MMsINC code: MMs00672828
Type: Neutral
Formula: C17H12IN3O3S
SMILES:   Ic1ccccc1C(=O)NC(=S)Nc1cc2c(cc1)C(=O)N(C)C2=O
InChI:   InChI=1/C17H12IN3O3S/c1-21-15(23)10-7-6-9(8-12(10)16(21)24)19-17(25)20-14(22)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,20,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.271 g/mol  logS: -6.35973  SlogP: 2.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153182  Sterimol/B1: 2.5388  Sterimol/B2: 3.79281  Sterimol/B3: 4.1152
  Sterimol/B4: 6.1244  Sterimol/L: 18.8884 
 
 Surface and Volume Properties
  Accessible surface: 596.533  Positive charged surface: 294.626  Negative charged surface: 301.908  Volume: 324.875
  Hydrophobic surface: 420.042  Hydrophilic surface: 176.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.