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PUBCHEM-ZINC06593560

 MMsINC code: MMs03812073
Type: Ionized
Formula: C6H14NOS2+
SMILES:   S(SCCC)CC([NH3+])C=O
InChI:   InChI=1/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.06184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.316 g/mol  logS: -1.91472  SlogP: 0.5872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708641  Sterimol/B1: 3.06796  Sterimol/B2: 3.39074  Sterimol/B3: 3.44657
  Sterimol/B4: 3.80921  Sterimol/L: 12.946 
 
 Surface and Volume Properties
  Accessible surface: 387.808  Positive charged surface: 266.05  Negative charged surface: 121.758  Volume: 174.125
  Hydrophobic surface: 190.93  Hydrophilic surface: 196.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03812072
PUBCHEM-ZINC06593560