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ASINEX-ZINC03210882

 MMsINC code: MMs00288274
Type: Neutral
Formula: C7H10N2S
SMILES:   s1c(cnc1NCC=C)C
InChI:   InChI=1/C7H10N2S/c1-3-4-8-7-9-5-6(2)10-7/h3,5H,1,4H2,2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.79692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.237 g/mol  logS: -1.46233  SlogP: 2.04942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328785  Sterimol/B1: 2.52216  Sterimol/B2: 2.98287  Sterimol/B3: 3.36968
  Sterimol/B4: 3.68919  Sterimol/L: 13.0307 
 
 Surface and Volume Properties
  Accessible surface: 361.876  Positive charged surface: 227.852  Negative charged surface: 134.024  Volume: 154.875
  Hydrophobic surface: 266.061  Hydrophilic surface: 95.815
 
 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.