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PUBCHEM-ZINC03591022

 MMsINC code: MMs03018025
Type: Neutral
Formula: C5H13NS2
SMILES:   SC(S)N(CC)CC
InChI:   InChI=1/C5H13NS2/c1-3-6(4-2)5(7)8/h5,7-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.298 g/mol  logS: -1.55626  SlogP: 1.4714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236101  Sterimol/B1: 2.5039  Sterimol/B2: 3.00293  Sterimol/B3: 3.97399
  Sterimol/B4: 5.46754  Sterimol/L: 9.58444 
 
 Surface and Volume Properties
  Accessible surface: 325.258  Positive charged surface: 201.173  Negative charged surface: 124.085  Volume: 149
  Hydrophobic surface: 199.927  Hydrophilic surface: 125.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.