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ENAMINE-ZINC03884708

 MMsINC code: MMs01526767
Type: Ionized
Formula: C17H22NO4S-
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-5-12(7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)/p-1/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.432 g/mol  logS: -3.94159  SlogP: 1.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205994  Sterimol/B1: 3.55294  Sterimol/B2: 4.40541  Sterimol/B3: 5.13832
  Sterimol/B4: 5.43818  Sterimol/L: 14.2411 
 
 Surface and Volume Properties
  Accessible surface: 529.249  Positive charged surface: 297.21  Negative charged surface: 232.038  Volume: 312.125
  Hydrophobic surface: 336.708  Hydrophilic surface: 192.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs01526766
ENAMINE-ZINC03884708