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CHEMBLOCK-ZINC03627415

 MMsINC code: MMs00539141
Type: Neutral
Formula: C17H18BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(CC(O)=O)c2ccccc2)C)cc1
InChI:   InChI=1/C17H18BrNO4S/c1-19(24(22,23)16-9-7-15(18)8-10-16)12-14(11-17(20)21)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.304 g/mol  logS: -3.97052  SlogP: 3.3281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147738  Sterimol/B1: 2.16006  Sterimol/B2: 2.48706  Sterimol/B3: 6.44267
  Sterimol/B4: 6.71544  Sterimol/L: 16.0848 
 
 Surface and Volume Properties
  Accessible surface: 591.862  Positive charged surface: 294.094  Negative charged surface: 297.768  Volume: 334.25
  Hydrophobic surface: 467.612  Hydrophilic surface: 124.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00539142
CHEMBLOCK-ZINC03627415