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NCID-ZINC01555974

 MMsINC code: MMs02219565
Type: Neutral
Formula: C8H5NOS
SMILES:   s1cc(c2cccnc12)C=O
InChI:   InChI=1/C8H5NOS/c10-4-6-5-11-8-7(6)2-1-3-9-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.2 g/mol  logS: -2.39778  SlogP: 2.1088  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.32362e-07  Sterimol/B1: 2.18293  Sterimol/B2: 2.18707  Sterimol/B3: 2.81331
  Sterimol/B4: 5.45956  Sterimol/L: 10.4329 
 
 Surface and Volume Properties
  Accessible surface: 319.543  Positive charged surface: 154.627  Negative charged surface: 158.531  Volume: 144.625
  Hydrophobic surface: 232.163  Hydrophilic surface: 87.38
 
 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.