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CHEMDIV-ZINC03025340

 MMsINC code: MMs00904255
Type: Neutral
Formula: C17H19BrN2O4S
SMILES:   Brc1ccc(S(=O)(=O)NCc2ccc(cc2)C(=O)NCCOC)cc1
InChI:   InChI=1/C17H19BrN2O4S/c1-24-11-10-19-17(21)14-4-2-13(3-5-14)12-20-25(22,23)16-8-6-15(18)7-9-16/h2-9,20H,10-12H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.319 g/mol  logS: -4.36992  SlogP: 2.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371434  Sterimol/B1: 2.69326  Sterimol/B2: 3.54918  Sterimol/B3: 4.23157
  Sterimol/B4: 6.46273  Sterimol/L: 21.0405 
 
 Surface and Volume Properties
  Accessible surface: 668.669  Positive charged surface: 361.73  Negative charged surface: 306.939  Volume: 350.875
  Hydrophobic surface: 535.436  Hydrophilic surface: 133.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.