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CHEMDIV-ZINC04759341

 MMsINC code: MMs00947746
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)NCc2ccc(OC)cc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C19H21BrN2O4S/c1-12-8-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-4-6-17(26-3)7-5-14/h4-7,9-10,12,21H,8,11H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=178.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -4.74607  SlogP: 3.50007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308791  Sterimol/B1: 2.73011  Sterimol/B2: 3.77533  Sterimol/B3: 4.63149
  Sterimol/B4: 7.84846  Sterimol/L: 18.8865 
 
 Surface and Volume Properties
  Accessible surface: 641.868  Positive charged surface: 355.207  Negative charged surface: 286.661  Volume: 365.75
  Hydrophobic surface: 535.242  Hydrophilic surface: 106.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.