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ENAMINE-ZINC04667261

 MMsINC code: MMs01550940
Type: Neutral
Formula: C17H18BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2CCCc3c2cccc3)c(OCC)cc1
InChI:   InChI=1/C17H18BrNO3S/c1-2-22-16-10-9-14(18)12-17(16)23(20,21)19-11-5-7-13-6-3-4-8-15(13)19/h3-4,6,8-10,12H,2,5,7,11H2,1H3

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Potential Energy
Epot(MMFF94)=69.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.305 g/mol  logS: -4.97592  SlogP: 3.98927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233917  Sterimol/B1: 2.66746  Sterimol/B2: 3.16079  Sterimol/B3: 4.89341
  Sterimol/B4: 10.0618  Sterimol/L: 11.9543 
 
 Surface and Volume Properties
  Accessible surface: 545.998  Positive charged surface: 278.288  Negative charged surface: 267.71  Volume: 323.75
  Hydrophobic surface: 472.113  Hydrophilic surface: 73.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.