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ENAMINE-ZINC03269033

 MMsINC code: MMs01341353
Type: Ionized
Formula: C13H18NO5S-
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-4-9(2)12(13(15)16)14-20(17,18)11-7-5-10(19-3)6-8-11/h5-9,12,14H,4H2,1-3H3,(H,15,16)/p-1/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.355 g/mol  logS: -2.7755  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118081  Sterimol/B1: 2.09937  Sterimol/B2: 4.26746  Sterimol/B3: 4.89528
  Sterimol/B4: 5.56688  Sterimol/L: 15.2916 
 
 Surface and Volume Properties
  Accessible surface: 507.54  Positive charged surface: 302.618  Negative charged surface: 204.923  Volume: 272.125
  Hydrophobic surface: 336.259  Hydrophilic surface: 171.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01341352
ENAMINE-ZINC03269033