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CHEMBRIDGE-ZINC00302586

 MMsINC code: MMs00604275
Type: Ionized
Formula: C12H15NOS
SMILES:   s1c2cc(C)c(cc2[n+](CC[O-])c1C)C
InChI:   InChI=1/C12H15NOS/c1-8-6-11-12(7-9(8)2)15-10(3)13(11)4-5-14/h6-7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -2.74872  SlogP: 2.81096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528217  Sterimol/B1: 2.46488  Sterimol/B2: 3.19502  Sterimol/B3: 3.36294
  Sterimol/B4: 6.52944  Sterimol/L: 11.6975 
 
 Surface and Volume Properties
  Accessible surface: 426.604  Positive charged surface: 233.823  Negative charged surface: 192.781  Volume: 221.25
  Hydrophobic surface: 359.977  Hydrophilic surface: 66.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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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Parent related molecule:


MMs00604274
CHEMBRIDGE-ZINC00302586