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CHEMDIV-ZINC03048116

 MMsINC code: MMs00908038
Type: Neutral
Formula: C23H23BrN2O6S
SMILES:   Brc1ccccc1NC(=O)c1oc2c(cc(S(=O)(=O)N3CCC4(OCCO4)CC3)cc2)c1C
InChI:   InChI=1/C23H23BrN2O6S/c1-15-17-14-16(33(28,29)26-10-8-23(9-11-26)30-12-13-31-23)6-7-20(17)32-21(15)22(27)25-19-5-3-2-4-18(19)24/h2-7,14H,8-13H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=80.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.415 g/mol  logS: -7.16  SlogP: 4.28362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731756  Sterimol/B1: 2.34689  Sterimol/B2: 4.32807  Sterimol/B3: 5.7743
  Sterimol/B4: 7.98538  Sterimol/L: 21.6764 
 
 Surface and Volume Properties
  Accessible surface: 746.409  Positive charged surface: 431.461  Negative charged surface: 309.296  Volume: 434
  Hydrophobic surface: 646.521  Hydrophilic surface: 99.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.