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CHEMBLOCK-ZINC04343470

 MMsINC code: MMs00548082
Type: Neutral
Formula: C13H10N2OS
SMILES:   s1cc(cc1Cn1c2c(nc1)cccc2)C=O
InChI:   InChI=1/C13H10N2OS/c16-7-10-5-11(17-8-10)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)=37.6349 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: 0.124404  Sterimol/B1: 2.59807  Sterimol/B2: 3.28481  Sterimol/B3: 4.63131
  Sterimol/B4: 5.38318  Sterimol/L: 13.4729 
 
 Surface and Volume Properties
  Accessible surface: 441.803  Positive charged surface: 238.863  Negative charged surface: 202.94  Volume: 226
  Hydrophobic surface: 338.055  Hydrophilic surface: 103.748
 
 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.