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PUBCHEM-ZINC00984464

 MMsINC code: MMs02749614
Type: Neutral
Formula: C13H10N2OS
SMILES:   s1c2c(nc(nc2)C(O)c2ccccc2)cc1
InChI:   InChI=1/C13H10N2OS/c16-12(9-4-2-1-3-5-9)13-14-8-11-10(15-13)6-7-17-11/h1-8,12,16H/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.302 g/mol  logS: -3.12771  SlogP: 2.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135127  Sterimol/B1: 2.45793  Sterimol/B2: 3.51724  Sterimol/B3: 4.857
  Sterimol/B4: 5.17023  Sterimol/L: 13.299 
 
 Surface and Volume Properties
  Accessible surface: 446.422  Positive charged surface: 234.117  Negative charged surface: 212.305  Volume: 222.875
  Hydrophobic surface: 381.061  Hydrophilic surface: 65.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.