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ENAMINE-ZINC00262467

 MMsINC code: MMs01227830
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cccc1CC(=O)NN
InChI:   InChI=1/C6H8N2OS/c7-8-6(9)4-5-2-1-3-10-5/h1-3H,4,7H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.48507  SlogP: 0.28047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948266  Sterimol/B1: 2.24244  Sterimol/B2: 3.17299  Sterimol/B3: 3.2266
  Sterimol/B4: 4.1922  Sterimol/L: 11.5036 
 
 Surface and Volume Properties
  Accessible surface: 338.362  Positive charged surface: 190.671  Negative charged surface: 147.691  Volume: 141
  Hydrophobic surface: 208.433  Hydrophilic surface: 129.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.