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CHEMBRIDGE-ZINC04724103

 MMsINC code: MMs00779910
Type: Ionized
Formula: C20H21FNO3S-
SMILES:   s1c2CC(CCc2c(C(=O)[O-])c1NC(=O)c1ccccc1F)C(C)(C)C
InChI:   InChI=1/C20H22FNO3S/c1-20(2,3)11-8-9-13-15(10-11)26-18(16(13)19(24)25)22-17(23)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,24,25)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=59.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.456 g/mol  logS: -6.9944  SlogP: 3.65394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352617  Sterimol/B1: 2.1165  Sterimol/B2: 3.81456  Sterimol/B3: 4.85069
  Sterimol/B4: 5.71312  Sterimol/L: 18.7545 
 
 Surface and Volume Properties
  Accessible surface: 605.079  Positive charged surface: 346.441  Negative charged surface: 258.638  Volume: 343.375
  Hydrophobic surface: 454.686  Hydrophilic surface: 150.393
 
 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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MMs00779909
CHEMBRIDGE-ZINC04724103