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CHEMBLOCK-ZINC04343048

 MMsINC code: MMs00547761
Type: Neutral
Formula: C13H10N2OS
SMILES:   s1cc(cc1C=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C13H10N2OS/c16-7-11-5-10(8-17-11)6-15-9-14-12-3-1-2-4-13(12)15/h1-5,7-9H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.302 g/mol  logS: -3.27927  SlogP: 3.225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131203  Sterimol/B1: 2.82646  Sterimol/B2: 3.82885  Sterimol/B3: 4.6359
  Sterimol/B4: 4.91923  Sterimol/L: 13.4367 
 
 Surface and Volume Properties
  Accessible surface: 438.599  Positive charged surface: 230.401  Negative charged surface: 208.197  Volume: 224
  Hydrophobic surface: 333.096  Hydrophilic surface: 105.503
 
 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.