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PUBCHEM-ZINC06071780

 MMsINC code: MMs03524634
Type: Neutral
Formula: C9H10NS+
SMILES:   s1c2c([n+](c1)C)c(ccc2)C
InChI:   InChI=1/C9H10NS/c1-7-4-3-5-8-9(7)10(2)6-11-8/h3-6H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -2.10008  SlogP: 2.39342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369241  Sterimol/B1: 2.33128  Sterimol/B2: 2.39887  Sterimol/B3: 2.50634
  Sterimol/B4: 7.2508  Sterimol/L: 10.1417 
 
 Surface and Volume Properties
  Accessible surface: 336.817  Positive charged surface: 209.852  Negative charged surface: 126.966  Volume: 161.875
  Hydrophobic surface: 286.872  Hydrophilic surface: 49.945
 
 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.