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CHEMDIV-ZINC02456156

 MMsINC code: MMs00876090
Type: Neutral
Formula: C17H17BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc(OC)ccc2)c2N(CCc2c1)C(=O)C
InChI:   InChI=1/C17H17BrN2O4S/c1-11(21)20-7-6-12-8-13(18)9-16(17(12)20)25(22,23)19-14-4-3-5-15(10-14)24-2/h3-5,8-10,19H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.303 g/mol  logS: -4.47482  SlogP: 3.16747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794739  Sterimol/B1: 2.34635  Sterimol/B2: 3.82637  Sterimol/B3: 4.05109
  Sterimol/B4: 8.04236  Sterimol/L: 15.6552 
 
 Surface and Volume Properties
  Accessible surface: 573.451  Positive charged surface: 331.726  Negative charged surface: 241.725  Volume: 331
  Hydrophobic surface: 488.37  Hydrophilic surface: 85.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.