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OTAVA-ZINC05374468

 MMsINC code: MMs02594536
Type: Neutral
Formula: C15H12IN3OS
SMILES:   Ic1cc(NC=2S\C(=C\c3n(ccc3)C)\C(=O)N=2)ccc1
InChI:   InChI=1/C15H12IN3OS/c1-19-7-3-6-12(19)9-13-14(20)18-15(21-13)17-11-5-2-4-10(16)8-11/h2-9H,1H3,(H,17,18,20)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.251 g/mol  logS: -4.49096  SlogP: 4.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783892  Sterimol/B1: 2.18774  Sterimol/B2: 5.00784  Sterimol/B3: 5.62622
  Sterimol/B4: 5.76763  Sterimol/L: 15.5622 
 
 Surface and Volume Properties
  Accessible surface: 552.645  Positive charged surface: 256.927  Negative charged surface: 295.718  Volume: 294.75
  Hydrophobic surface: 431.958  Hydrophilic surface: 120.687
 
 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.