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NCID-ZINC03954084

 MMsINC code: MMs02382178
Type: Tautomer
Formula: C4H11N3S
SMILES:   S(CCCN)C(N)=N
InChI:   InChI=1/C4H11N3S/c5-2-1-3-8-4(6)7/h1-3,5H2,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.219 g/mol  logS: -1.01083  SlogP: -0.03813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335055  Sterimol/B1: 1.30726  Sterimol/B2: 2.24269  Sterimol/B3: 2.6524
  Sterimol/B4: 5.12865  Sterimol/L: 11.9214 
 
 Surface and Volume Properties
  Accessible surface: 329.054  Positive charged surface: 245.531  Negative charged surface: 83.523  Volume: 132.75
  Hydrophobic surface: 109  Hydrophilic surface: 220.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02382177
NCID-ZINC03954084