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OTAVA-ZINC06142289

 MMsINC code: MMs02605260
Type: Neutral
Formula: C22H18BrNOS
SMILES:   Brc1cc(ccc1)C1Sc2c(N=C(C1)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H18BrNOS/c1-25-18-11-9-15(10-12-18)20-14-22(16-5-4-6-17(23)13-16)26-21-8-3-2-7-19(21)24-20/h2-13,22H,14H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=127.479 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: 0.0712719  Sterimol/B1: 3.88532  Sterimol/B2: 4.71231  Sterimol/B3: 5.75767
  Sterimol/B4: 8.67208  Sterimol/L: 15.0176 
 
 Surface and Volume Properties
  Accessible surface: 646.901  Positive charged surface: 330.825  Negative charged surface: 316.075  Volume: 368.375
  Hydrophobic surface: 604.735  Hydrophilic surface: 42.166
 
 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.