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CHEMDIV-ZINC00944167

MMsINC code: MMs00859660

Type: Neutral
Formula: C17H17BrN2O3S
SMILES:   Brc1cc(OCC(=O)Nc2sc3c(CCCC3)c2C(=O)N)ccc1
InChI:   InChI=1/C17H17BrN2O3S/c18-10-4-3-5-11(8-10)23-9-14(21)20-17-15(16(19)22)12-6-1-2-7-13(12)24-17/h3-5,8H,1-2,6-7,9H2,(H2,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=74.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.304 g/mol  logS: -5.82802  SlogP: 3.50574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017717  Sterimol/B1: 2.92369  Sterimol/B2: 2.97676  Sterimol/B3: 3.21467
  Sterimol/B4: 6.81675  Sterimol/L: 18.4805 
 
 Surface and Volume Properties
  Accessible surface: 621.004  Positive charged surface: 339.715  Negative charged surface: 281.289  Volume: 329.25
  Hydrophobic surface: 480.189  Hydrophilic surface: 140.815
 
 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.