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ASINEX-ZINC00068670

 MMsINC code: MMs00068576
Type: Ionized
Formula: C12H14NO3S-
SMILES:   S1CC(NC1c1ccc(OCC)cc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)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)=53.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -2.78071  SlogP: 0.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533318  Sterimol/B1: 3.34355  Sterimol/B2: 3.94634  Sterimol/B3: 3.98268
  Sterimol/B4: 4.86147  Sterimol/L: 15.231 
 
 Surface and Volume Properties
  Accessible surface: 482.335  Positive charged surface: 282.038  Negative charged surface: 200.298  Volume: 233.25
  Hydrophobic surface: 308.083  Hydrophilic surface: 174.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00068575
ASINEX-ZINC00068670