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CHEMDIV-ZINC03628870

 MMsINC code: MMs00912146
Type: Neutral
Formula: C26H22ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)Cc2n(c3c(cc(OC(=O)C)cc3)c2C(OCC)=O)-c2ccccc
2)cc1
InChI:   InChI=1/C26H22ClNO6S/c1-3-33-26(30)25-22-15-20(34-17(2)29)11-14-23(22)28(19-7-5-4-6-8-19)24(25)16-35(31,32)21-12-9-18(27)10-13-21/h4-15H,3,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.982 g/mol  logS: -7.25091  SlogP: 5.6262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639149  Sterimol/B1: 2.5369  Sterimol/B2: 2.91161  Sterimol/B3: 4.80433
  Sterimol/B4: 12.4662  Sterimol/L: 19.9656 
 
 Surface and Volume Properties
  Accessible surface: 761.436  Positive charged surface: 384.254  Negative charged surface: 372.536  Volume: 452.875
  Hydrophobic surface: 635.471  Hydrophilic surface: 125.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.