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PUBCHEM-ZINC06477021

 MMsINC code: MMs03756547
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cc(cc1)C/C(=N\O)/N
InChI:   InChI=1/C6H8N2OS/c7-6(8-9)3-5-1-2-10-4-5/h1-2,4,9H,3H2,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.16744  SlogP: 1.03697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207643  Sterimol/B1: 2.52094  Sterimol/B2: 3.34668  Sterimol/B3: 4.35375
  Sterimol/B4: 4.65778  Sterimol/L: 10.0024 
 
 Surface and Volume Properties
  Accessible surface: 336.903  Positive charged surface: 190.79  Negative charged surface: 146.112  Volume: 141.25
  Hydrophobic surface: 204.796  Hydrophilic surface: 132.107
 
 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.