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CHEMDIV-ZINC02487744

 MMsINC code: MMs00881002
Type: Ionized
Formula: C14H22NO3S-
SMILES:   S(CCC(NC=1CC(CC(=O)C=1)(C)C)C(=O)[O-])CC
InChI:   InChI=1/C14H23NO3S/c1-4-19-6-5-12(13(17)18)15-10-7-11(16)9-14(2,3)8-10/h7,12,15H,4-6,8-9H2,1-3H3,(H,17,18)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.4 g/mol  logS: -3.18224  SlogP: 1.1107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110082  Sterimol/B1: 2.52004  Sterimol/B2: 3.09579  Sterimol/B3: 4.6795
  Sterimol/B4: 8.6837  Sterimol/L: 14.2843 
 
 Surface and Volume Properties
  Accessible surface: 542.399  Positive charged surface: 336.992  Negative charged surface: 205.406  Volume: 281.875
  Hydrophobic surface: 321.081  Hydrophilic surface: 221.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00881001
CHEMDIV-ZINC02487744