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PUBCHEM-ZINC06157431

 MMsINC code: MMs03568439
Type: Neutral
Formula: C4H13N2S+
SMILES:   [SH+](CCN)CCN
InChI:   InChI=1/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.23065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.228 g/mol  logS: 0.16866  SlogP: -1.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520574  Sterimol/B1: 2.44156  Sterimol/B2: 2.50993  Sterimol/B3: 2.87735
  Sterimol/B4: 3.09409  Sterimol/L: 12.0782 
 
 Surface and Volume Properties
  Accessible surface: 330.841  Positive charged surface: 273.134  Negative charged surface: 57.7073  Volume: 129.5
  Hydrophobic surface: 176.01  Hydrophilic surface: 154.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.