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NCID-ZINC05328645

 MMsINC code: MMs02451646
Type: Neutral
Formula: C5H12N2S
SMILES:   S(CC)C(NCC)=N
InChI:   InChI=1/C5H12N2S/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3,(H2,6,7)

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Potential Energy
Epot(MMFF94)=-19.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.231 g/mol  logS: -1.66613  SlogP: 1.28377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346262  Sterimol/B1: 1.31817  Sterimol/B2: 2.37474  Sterimol/B3: 2.3758
  Sterimol/B4: 5.10275  Sterimol/L: 12.4356 
 
 Surface and Volume Properties
  Accessible surface: 337.786  Positive charged surface: 234.272  Negative charged surface: 103.514  Volume: 137.75
  Hydrophobic surface: 190.038  Hydrophilic surface: 147.748
 
 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.