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CHEMDIV-ZINC00039233

 MMsINC code: MMs00829648
Type: Ionized
Formula: C15H20NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H21NO4S/c1-15(2,3)11-6-8-12(9-7-11)21(19,20)16-10-4-5-13(16)14(17)18/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -4.12669  SlogP: 0.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155864  Sterimol/B1: 3.97935  Sterimol/B2: 4.13455  Sterimol/B3: 4.52114
  Sterimol/B4: 4.65163  Sterimol/L: 13.7027 
 
 Surface and Volume Properties
  Accessible surface: 516.932  Positive charged surface: 301.315  Negative charged surface: 215.617  Volume: 289.375
  Hydrophobic surface: 338.667  Hydrophilic surface: 178.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00829647
CHEMDIV-ZINC00039233