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PUBCHEM-ZINC05113306

 MMsINC code: MMs03201610
Type: Neutral
Formula: C5H13N3S
SMILES:   S(CCCCN)C(N)=N
InChI:   InChI=1/C5H13N3S/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H3,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.246 g/mol  logS: -1.2126  SlogP: 0.35197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306823  Sterimol/B1: 2.41654  Sterimol/B2: 2.50678  Sterimol/B3: 2.85876
  Sterimol/B4: 3.6282  Sterimol/L: 13.2032 
 
 Surface and Volume Properties
  Accessible surface: 361.323  Positive charged surface: 274.874  Negative charged surface: 86.4489  Volume: 148.375
  Hydrophobic surface: 137.785  Hydrophilic surface: 223.538
 
 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


MMs03201611
PUBCHEM-ZINC05113306