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IFLAB-ZINC02457738

 MMsINC code: MMs01990811
Type: Ionized
Formula: C16H21N2O5S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCCC(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C16H22N2O5S/c1-13-5-7-14(8-6-13)24(22,23)18-11-9-17(10-12-18)15(19)3-2-4-16(20)21/h5-8H,2-4,9-12H2,1H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=34.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.419 g/mol  logS: -2.20968  SlogP: -0.25188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118406  Sterimol/B1: 2.21723  Sterimol/B2: 3.39747  Sterimol/B3: 4.37323
  Sterimol/B4: 8.35586  Sterimol/L: 16.314 
 
 Surface and Volume Properties
  Accessible surface: 593.934  Positive charged surface: 349.717  Negative charged surface: 244.217  Volume: 320.25
  Hydrophobic surface: 395.525  Hydrophilic surface: 198.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01990810
IFLAB-ZINC02457738