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CHEMBRIDGE-ZINC02998756

 MMsINC code: MMs00748884
Type: Neutral
Formula: C17H17BrN2O3S
SMILES:   Brc1cc(C(=O)Nc2sc3c(CCCC3)c2C(=O)N)c(OC)cc1
InChI:   InChI=1/C17H17BrN2O3S/c1-23-12-7-6-9(18)8-11(12)16(22)20-17-14(15(19)21)10-4-2-3-5-13(10)24-17/h6-8H,2-5H2,1H3,(H2,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=82.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.304 g/mol  logS: -5.80158  SlogP: 3.74914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023603  Sterimol/B1: 2.52511  Sterimol/B2: 2.95006  Sterimol/B3: 3.18253
  Sterimol/B4: 8.94417  Sterimol/L: 16.0765 
 
 Surface and Volume Properties
  Accessible surface: 613.042  Positive charged surface: 360.704  Negative charged surface: 252.337  Volume: 330.625
  Hydrophobic surface: 491.551  Hydrophilic surface: 121.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.