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PUBCHEM-ZINC05357110

 MMsINC code: MMs03247366
Type: Neutral
Formula: C5H13N3S
SMILES:   S(CC(N)(C)C)C(N)=N
InChI:   InChI=1/C5H13N3S/c1-5(2,8)3-9-4(6)7/h3,8H2,1-2H3,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.22514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.246 g/mol  logS: -1.46348  SlogP: 0.35037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135885  Sterimol/B1: 2.35584  Sterimol/B2: 3.02933  Sterimol/B3: 3.80998
  Sterimol/B4: 4.56478  Sterimol/L: 10.9647 
 
 Surface and Volume Properties
  Accessible surface: 340.606  Positive charged surface: 240.775  Negative charged surface: 99.8313  Volume: 147.75
  Hydrophobic surface: 110.92  Hydrophilic surface: 229.686
 
 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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Ions/Tautomers related molecules


MMs03247367
PUBCHEM-ZINC05357110