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NCID-ZINC04805123

 MMsINC code: MMs02408974
Type: Neutral
Formula: C5H12N2S
SMILES:   S(CCCC)C(N)=N
InChI:   InChI=1/C5H12N2S/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.231 g/mol  logS: -2.1619  SlogP: 1.41317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368356  Sterimol/B1: 1.32214  Sterimol/B2: 2.37505  Sterimol/B3: 2.37558
  Sterimol/B4: 5.0923  Sterimol/L: 12.1843 
 
 Surface and Volume Properties
  Accessible surface: 336.874  Positive charged surface: 237.71  Negative charged surface: 99.1639  Volume: 138.125
  Hydrophobic surface: 159.645  Hydrophilic surface: 177.229
 
 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.