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ENAMINE-ZINC05120233

 MMsINC code: MMs01589452
Type: Neutral
Formula: C17H19BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C17H19BrN2O3S/c1-23-16-6-3-5-15(13-16)19-8-10-20(11-9-19)24(21,22)17-7-2-4-14(18)12-17/h2-7,12-13H,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=130.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.32 g/mol  logS: -4.3098  SlogP: 2.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420722  Sterimol/B1: 2.7814  Sterimol/B2: 3.57142  Sterimol/B3: 4.77469
  Sterimol/B4: 5.61348  Sterimol/L: 18.0873 
 
 Surface and Volume Properties
  Accessible surface: 602.097  Positive charged surface: 333.945  Negative charged surface: 268.151  Volume: 334.375
  Hydrophobic surface: 526.542  Hydrophilic surface: 75.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.