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NCID-ZINC04773067

 MMsINC code: MMs02403232
Type: Neutral
Formula: C5H11N3O2S
SMILES:   SCCN(CC(O)=O)C(N)=N
InChI:   InChI=1/C5H11N3O2S/c6-5(7)8(1-2-11)3-4(9)10/h11H,1-3H2,(H3,6,7)(H,9,10)

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Potential Energy
Epot(MMFF94)=-7.58474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.228 g/mol  logS: -0.78939  SlogP: -0.80373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151478  Sterimol/B1: 3.04631  Sterimol/B2: 3.04977  Sterimol/B3: 3.11627
  Sterimol/B4: 5.33597  Sterimol/L: 10.9576 
 
 Surface and Volume Properties
  Accessible surface: 363.266  Positive charged surface: 234.579  Negative charged surface: 128.686  Volume: 157.375
  Hydrophobic surface: 108.406  Hydrophilic surface: 254.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02403233
NCID-ZINC04773067