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PUBCHEM-ZINC00343076

 MMsINC code: MMs02659558
Type: Neutral
Formula: C9H14NS2+
SMILES:   S1CC[n+]2c1scc2C(C)(C)C
InChI:   InChI=1/C9H14NS2/c1-9(2,3)7-6-12-8-10(7)4-5-11-8/h6H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.35 g/mol  logS: -2.81481  SlogP: 2.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201592  Sterimol/B1: 3.53011  Sterimol/B2: 3.67261  Sterimol/B3: 3.70339
  Sterimol/B4: 5.0755  Sterimol/L: 10.5585 
 
 Surface and Volume Properties
  Accessible surface: 372.598  Positive charged surface: 207.889  Negative charged surface: 164.709  Volume: 191.75
  Hydrophobic surface: 259.474  Hydrophilic surface: 113.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.