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CHEMDIV-ZINC00227478

 MMsINC code: MMs00844692
Type: Ionized
Formula: C17H18NO3S-
SMILES:   s1cc(CC(C)C)c(C(=O)[O-])c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C17H19NO3S/c1-10(2)7-13-9-22-16(14(13)17(20)21)18-15(19)12-6-4-5-11(3)8-12/h4-6,8-10H,7H2,1-3H3,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=41.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -5.72978  SlogP: 2.87079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390937  Sterimol/B1: 2.83939  Sterimol/B2: 3.35283  Sterimol/B3: 4.20914
  Sterimol/B4: 5.43978  Sterimol/L: 17.252 
 
 Surface and Volume Properties
  Accessible surface: 556.432  Positive charged surface: 316.581  Negative charged surface: 239.85  Volume: 302.125
  Hydrophobic surface: 422.399  Hydrophilic surface: 134.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00844691
CHEMDIV-ZINC00227478