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PUBCHEM-ZINC06547672

 MMsINC code: MMs03790847
Type: Neutral
Formula: C17H18BrNO5S
SMILES:   Brc1ccc(S(=O)(=O)NC(C(O)c2ccccc2)C(OCC)=O)cc1
InChI:   InChI=1/C17H18BrNO5S/c1-2-24-17(21)15(16(20)12-6-4-3-5-7-12)19-25(22,23)14-10-8-13(18)9-11-14/h3-11,15-16,19-20H,2H2,1H3/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=59.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.303 g/mol  logS: -4.61399  SlogP: 2.4882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217719  Sterimol/B1: 3.21138  Sterimol/B2: 4.43507  Sterimol/B3: 4.71512
  Sterimol/B4: 6.38448  Sterimol/L: 15.3794 
 
 Surface and Volume Properties
  Accessible surface: 582.971  Positive charged surface: 288.839  Negative charged surface: 294.132  Volume: 342.75
  Hydrophobic surface: 433.053  Hydrophilic surface: 149.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.