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MAYBRIDGE-ZINC02548445

 MMsINC code: MMs02159637
Type: Neutral
Formula: C9H7NOS
SMILES:   S=C(N)c1cc2c(occ2)cc1
InChI:   InChI=1/C9H7NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-5H,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.227 g/mol  logS: -4.13572  SlogP: 2.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187821  Sterimol/B1: 2.56406  Sterimol/B2: 3.04516  Sterimol/B3: 3.08186
  Sterimol/B4: 5.77673  Sterimol/L: 11.7219 
 
 Surface and Volume Properties
  Accessible surface: 355.932  Positive charged surface: 159.029  Negative charged surface: 190.816  Volume: 161.5
  Hydrophobic surface: 213.085  Hydrophilic surface: 142.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.