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ENAMINE-ZINC02635353

 MMsINC code: MMs01265195
Type: Ionized
Formula: C14H18NO5S-
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C14H19NO5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15-7-11(16)6-12(15)14(17)18/h4-5,11-12,16H,6-7H2,1-3H3,(H,17,18)/p-1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=71.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.366 g/mol  logS: -2.49766  SlogP: -0.51434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199435  Sterimol/B1: 2.55026  Sterimol/B2: 4.6901  Sterimol/B3: 5.01195
  Sterimol/B4: 5.81297  Sterimol/L: 12.8497 
 
 Surface and Volume Properties
  Accessible surface: 479.428  Positive charged surface: 275.273  Negative charged surface: 204.156  Volume: 279.625
  Hydrophobic surface: 327.318  Hydrophilic surface: 152.11
 
 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:


MMs01265194
ENAMINE-ZINC02635353