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PUBCHEM-ZINC00392749

 MMsINC code: MMs02672279
Type: Neutral
Formula: C10H12NS+
SMILES:   s1c2c([n+](C)c1CC)cccc2
InChI:   InChI=1/C10H12NS/c1-3-10-11(2)8-6-4-5-7-9(8)12-10/h4-7H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -2.13367  SlogP: 2.64737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608758  Sterimol/B1: 2.11596  Sterimol/B2: 3.48467  Sterimol/B3: 3.62462
  Sterimol/B4: 4.4898  Sterimol/L: 11.9646 
 
 Surface and Volume Properties
  Accessible surface: 369.596  Positive charged surface: 238.143  Negative charged surface: 131.453  Volume: 180.375
  Hydrophobic surface: 323.489  Hydrophilic surface: 46.107
 
 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.