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OTAVA-ZINC06142529

 MMsINC code: MMs02605425
Type: Neutral
Formula: C22H18BrNOS
SMILES:   Brc1ccc(cc1)C1=Nc2c(SC(C1)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H18BrNOS/c1-25-18-12-8-16(9-13-18)22-14-20(15-6-10-17(23)11-7-15)24-19-4-2-3-5-21(19)26-22/h2-13,22H,14H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=127.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.362 g/mol  logS: -7.56925  SlogP: 6.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609307  Sterimol/B1: 2.71324  Sterimol/B2: 4.70954  Sterimol/B3: 7.37956
  Sterimol/B4: 7.93498  Sterimol/L: 15.9615 
 
 Surface and Volume Properties
  Accessible surface: 632.508  Positive charged surface: 324.085  Negative charged surface: 308.423  Volume: 366.625
  Hydrophobic surface: 591.697  Hydrophilic surface: 40.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.