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PUBCHEM-ZINC06412322

 MMsINC code: MMs03715525
Type: Neutral
Formula: C5H12N2S
SMILES:   S(C(CC)C)C(N)=N
InChI:   InChI=1/C5H12N2S/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H3,6,7)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.55961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.231 g/mol  logS: -1.97389  SlogP: 1.41157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115306  Sterimol/B1: 2.26375  Sterimol/B2: 2.5702  Sterimol/B3: 3.18039
  Sterimol/B4: 5.24883  Sterimol/L: 10.331 
 
 Surface and Volume Properties
  Accessible surface: 321.429  Positive charged surface: 225.743  Negative charged surface: 95.6858  Volume: 135.375
  Hydrophobic surface: 140.888  Hydrophilic surface: 180.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.