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ASINEX-ZINC00672594

 MMsINC code: MMs00147716
Type: Neutral
Formula: C24H21BrN2O2S
SMILES:   Brc1sc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H21BrN2O2S/c1-29-16-8-6-14(7-9-16)15-12-19-23(20(28)13-15)24(21-10-11-22(25)30-21)27-18-5-3-2-4-17(18)26-19/h2-11,15,24,26-27H,12-13H2,1H3/t15-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=148.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.414 g/mol  logS: -6.68216  SlogP: 6.5942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110829  Sterimol/B1: 3.95861  Sterimol/B2: 5.005  Sterimol/B3: 5.86252
  Sterimol/B4: 6.2215  Sterimol/L: 17.8386 
 
 Surface and Volume Properties
  Accessible surface: 681.287  Positive charged surface: 397.715  Negative charged surface: 283.572  Volume: 408.125
  Hydrophobic surface: 602.105  Hydrophilic surface: 79.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.