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NCID-ZINC04791968

 MMsINC code: MMs02406331
Type: Tautomer
Formula: C5H13N3S
SMILES:   S(CCN(C)C)C(N)=N
InChI:   InChI=1/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7)

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Potential Energy
Epot(MMFF94)=-5.78809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.246 g/mol  logS: -1.01559  SlogP: 0.17467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532198  Sterimol/B1: 1.77435  Sterimol/B2: 1.89734  Sterimol/B3: 3.76596
  Sterimol/B4: 4.91661  Sterimol/L: 12.0678 
 
 Surface and Volume Properties
  Accessible surface: 350.319  Positive charged surface: 283.058  Negative charged surface: 67.2607  Volume: 151.625
  Hydrophobic surface: 194.534  Hydrophilic surface: 155.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02406330
NCID-ZINC04791968