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PUBCHEM-ZINC05759495

 MMsINC code: MMs03373355
Type: Neutral
Formula: C5H12N2S
SMILES:   S(CC(C)C)C(N)=N
InChI:   InChI=1/C5H12N2S/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H3,6,7)

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Potential Energy
Epot(MMFF94)=-15.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.231 g/mol  logS: -1.84845  SlogP: 1.26907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733872  Sterimol/B1: 2.25744  Sterimol/B2: 2.5389  Sterimol/B3: 3.3976
  Sterimol/B4: 4.67352  Sterimol/L: 10.9643 
 
 Surface and Volume Properties
  Accessible surface: 331.051  Positive charged surface: 230.89  Negative charged surface: 100.161  Volume: 136.25
  Hydrophobic surface: 139.26  Hydrophilic surface: 191.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.