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CHEMDIV-ZINC00039235

 MMsINC code: MMs00829650
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-/m1/s1

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Potential Energy
Epot(MMFF94)=58.9889 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: 0.146082  Sterimol/B1: 3.8968  Sterimol/B2: 4.14352  Sterimol/B3: 4.38204
  Sterimol/B4: 4.55429  Sterimol/L: 14.0652 
 
 Surface and Volume Properties
  Accessible surface: 503.311  Positive charged surface: 304.064  Negative charged surface: 199.247  Volume: 288.875
  Hydrophobic surface: 343.861  Hydrophilic surface: 159.45
 
 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:


MMs00829649
CHEMDIV-ZINC00039235