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ASINEX-ZINC03913335

 MMsINC code: MMs00294569
Type: Ionized
Formula: C12H14NO2S-
SMILES:   S1CC(NC1C(C)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO2S/c1-8(9-5-3-2-4-6-9)11-13-10(7-16-11)12(14)15/h2-6,8,10-11,13H,7H2,1H3,(H,14,15)/p-1/t8-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.66636  SlogP: 0.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177711  Sterimol/B1: 2.07636  Sterimol/B2: 2.2283  Sterimol/B3: 4.88274
  Sterimol/B4: 6.30657  Sterimol/L: 12.2907 
 
 Surface and Volume Properties
  Accessible surface: 435.946  Positive charged surface: 248.373  Negative charged surface: 187.572  Volume: 226.75
  Hydrophobic surface: 297.458  Hydrophilic surface: 138.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00294568
ASINEX-ZINC03913335