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OTAVA-ZINC01783257

 MMsINC code: MMs02562522
Type: Neutral
Formula: C22H19BrFNO4S
SMILES:   Brc1cc(OC(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(OCC)=O)C)ccc1
InChI:   InChI=1/C22H19BrFNO4S/c1-3-28-22(27)19-18(14-7-9-16(24)10-8-14)12-30-21(19)25-20(26)13(2)29-17-6-4-5-15(23)11-17/h4-13H,3H2,1-2H3,(H,25,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=108.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.365 g/mol  logS: -8.2446  SlogP: 5.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494782  Sterimol/B1: 2.48999  Sterimol/B2: 2.83135  Sterimol/B3: 5.05133
  Sterimol/B4: 9.16023  Sterimol/L: 21.1503 
 
 Surface and Volume Properties
  Accessible surface: 735.721  Positive charged surface: 340.099  Negative charged surface: 395.622  Volume: 405
  Hydrophobic surface: 631.053  Hydrophilic surface: 104.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.