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PUBCHEM-ZINC03709133

 MMsINC code: MMs03053054
Type: Neutral
Formula: C6H10N2S
SMILES:   s1cc(nc1C(N)C)C
InChI:   InChI=1/C6H10N2S/c1-4-3-9-6(8-4)5(2)7/h3,5H,7H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.226 g/mol  logS: -0.39185  SlogP: 1.56672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133818  Sterimol/B1: 2.6798  Sterimol/B2: 2.75165  Sterimol/B3: 3.37812
  Sterimol/B4: 4.28054  Sterimol/L: 10.3259 
 
 Surface and Volume Properties
  Accessible surface: 335.426  Positive charged surface: 206.455  Negative charged surface: 128.971  Volume: 140.5
  Hydrophobic surface: 247.475  Hydrophilic surface: 87.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.