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OTAVA-ZINC00645623

 MMsINC code: MMs02555882
Type: Neutral
Formula: C23H26BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c4CC(CCc4oc3cc2)C(CC)(C)C)cc1
InChI:   InChI=1/C23H26BrNO3S/c1-4-23(2,3)15-5-11-21-19(13-15)20-14-17(8-12-22(20)28-21)25-29(26,27)18-9-6-16(24)7-10-18/h6-10,12,14-15,25H,4-5,11,13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.435 g/mol  logS: -9.24735  SlogP: 6.53714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123206  Sterimol/B1: 4.30556  Sterimol/B2: 4.50354  Sterimol/B3: 5.7886
  Sterimol/B4: 6.69555  Sterimol/L: 16.6601 
 
 Surface and Volume Properties
  Accessible surface: 682.09  Positive charged surface: 359.905  Negative charged surface: 317.581  Volume: 407.375
  Hydrophobic surface: 536.939  Hydrophilic surface: 145.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.