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PUBCHEM-ZINC05830292

 MMsINC code: MMs03405150
Type: Neutral
Formula: C2H8N2S
SMILES:   SC(N)CN
InChI:   InChI=1/C2H8N2S/c3-1-2(4)5/h2,5H,1,3-4H2/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=9.12981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.166 g/mol  logS: 0.15755  SlogP: -0.8403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.438078  Sterimol/B1: 2.39396  Sterimol/B2: 2.57177  Sterimol/B3: 3.33428
  Sterimol/B4: 4.39683  Sterimol/L: 7.35039 
 
 Surface and Volume Properties
  Accessible surface: 251.272  Positive charged surface: 180.445  Negative charged surface: 70.8268  Volume: 90.125
  Hydrophobic surface: 84.7921  Hydrophilic surface: 166.4799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03405151
PUBCHEM-ZINC05830292