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MAYBRIDGE-ZINC00165126

 MMsINC code: MMs02144913
Type: Neutral
Formula: C6H7NOS
SMILES:   s1ccc(C)c1\C=N\O
InChI:   InChI=1/C6H7NOS/c1-5-2-3-9-6(5)4-7-8/h2-4,8H,1H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.17335  SlogP: 1.86462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199347  Sterimol/B1: 1.969  Sterimol/B2: 2.17922  Sterimol/B3: 2.5118
  Sterimol/B4: 6.12797  Sterimol/L: 10.4787 
 
 Surface and Volume Properties
  Accessible surface: 319.829  Positive charged surface: 159.125  Negative charged surface: 160.704  Volume: 131.625
  Hydrophobic surface: 222.837  Hydrophilic surface: 96.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.