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MAYBRIDGE-ZINC01555978

 MMsINC code: MMs02157873
Type: Neutral
Formula: C8H5NOS
SMILES:   s1c2ncccc2cc1C=O
InChI:   InChI=1/C8H5NOS/c10-5-7-4-6-2-1-3-9-8(6)11-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.2 g/mol  logS: -2.5507  SlogP: 2.1088  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.55728e-07  Sterimol/B1: 2.18305  Sterimol/B2: 2.18695  Sterimol/B3: 3.18132
  Sterimol/B4: 4.51659  Sterimol/L: 11.0393 
 
 Surface and Volume Properties
  Accessible surface: 321.284  Positive charged surface: 164.135  Negative charged surface: 151.614  Volume: 144
  Hydrophobic surface: 233.437  Hydrophilic surface: 87.847
 
 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.