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ASINEX-ZINC00138424

 MMsINC code: MMs00081318
Type: Ionized
Formula: C12H14NO2S-
SMILES:   S1CC(NC1c1ccc(cc1)CC)C(=O)[O-]
InChI:   InChI=1/C12H15NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/p-1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -3.39226  SlogP: 0.79797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108759  Sterimol/B1: 2.61704  Sterimol/B2: 3.35137  Sterimol/B3: 4.3463
  Sterimol/B4: 5.05095  Sterimol/L: 13.9692 
 
 Surface and Volume Properties
  Accessible surface: 446.46  Positive charged surface: 249.824  Negative charged surface: 196.636  Volume: 225.75
  Hydrophobic surface: 278.232  Hydrophilic surface: 168.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00081317
ASINEX-ZINC00138424