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IBS-ZINC05024006

 MMsINC code: MMs01912060
Type: Neutral
Formula: C17H17BrN2O3S
SMILES:   Brc1ccc(cc1)C1N(S(=O)(=O)C)N=C(C1)c1ccccc1OC
InChI:   InChI=1/C17H17BrN2O3S/c1-23-17-6-4-3-5-14(17)15-11-16(20(19-15)24(2,21)22)12-7-9-13(18)10-8-12/h3-10,16H,11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=117.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.304 g/mol  logS: -4.53838  SlogP: 3.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150797  Sterimol/B1: 3.20003  Sterimol/B2: 4.34047  Sterimol/B3: 5.03433
  Sterimol/B4: 6.91927  Sterimol/L: 15.4579 
 
 Surface and Volume Properties
  Accessible surface: 602.178  Positive charged surface: 319.584  Negative charged surface: 282.594  Volume: 331
  Hydrophobic surface: 542.676  Hydrophilic surface: 59.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.