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OTAVA-ZINC00955233

 MMsINC code: MMs02558085
Type: Neutral
Formula: C19H17BrO3S2
SMILES:   Brc1ccc(SC=2C(=O)CC(CC=2OC(=O)c2sccc2)(C)C)cc1
InChI:   InChI=1/C19H17BrO3S2/c1-19(2)10-14(21)17(25-13-7-5-12(20)6-8-13)15(11-19)23-18(22)16-4-3-9-24-16/h3-9H,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=95.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.378 g/mol  logS: -7.50104  SlogP: 6.0604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16706  Sterimol/B1: 3.0109  Sterimol/B2: 4.79902  Sterimol/B3: 4.96534
  Sterimol/B4: 9.24172  Sterimol/L: 13.416 
 
 Surface and Volume Properties
  Accessible surface: 627.22  Positive charged surface: 262.412  Negative charged surface: 364.808  Volume: 355.75
  Hydrophobic surface: 517.068  Hydrophilic surface: 110.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.