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ACROSORGANICS-ZINC00087588

 MMsINC code: MMs00003897
Type: Neutral
Formula: C10H12NS+
SMILES:   s1c2c([n+](CC)c1C)cccc2
InChI:   InChI=1/C10H12NS/c1-3-11-8(2)12-10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -2.25911  SlogP: 2.78352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731769  Sterimol/B1: 2.09549  Sterimol/B2: 2.35305  Sterimol/B3: 3.42102
  Sterimol/B4: 6.3617  Sterimol/L: 10.7017 
 
 Surface and Volume Properties
  Accessible surface: 366.66  Positive charged surface: 214.861  Negative charged surface: 151.799  Volume: 179.625
  Hydrophobic surface: 331.114  Hydrophilic surface: 35.546
 
 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.