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PUBCHEM-ZINC05829744

 MMsINC code: MMs03404736
Type: Neutral
Formula: C2H8N2S
SMILES:   SC(N)CN
InChI:   InChI=1/C2H8N2S/c3-1-2(4)5/h2,5H,1,3-4H2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=10.5112 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: 0.391193  Sterimol/B1: 2.41315  Sterimol/B2: 3.04631  Sterimol/B3: 3.37396
  Sterimol/B4: 4.04669  Sterimol/L: 7.3436 
 
 Surface and Volume Properties
  Accessible surface: 247.385  Positive charged surface: 169.406  Negative charged surface: 77.9791  Volume: 89.5
  Hydrophobic surface: 84.0391  Hydrophilic surface: 163.3459
 
 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


MMs03404737
PUBCHEM-ZINC05829744