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CHEMSTAR-ZINC03143759

 MMsINC code: MMs01083926
Type: Neutral
Formula: C29H28N4O6S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1)
c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C29H28N4O6S2/c1-20(34)30-24-11-15-28(16-12-24)40(36,37)32-26-7-3-22(4-8-26)19-23-5-9-27(10-6-23)33-41(38,39)29-17-13-25(14-18-29)31-21(2)35/h3-18,32-33H,19H2,1-2H3,(H,30,34)(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.697 g/mol  logS: -7.24384  SlogP: 4.79577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398448  Sterimol/B1: 2.27765  Sterimol/B2: 3.91569  Sterimol/B3: 4.31999
  Sterimol/B4: 10.2632  Sterimol/L: 22.0168 
 
 Surface and Volume Properties
  Accessible surface: 901.442  Positive charged surface: 503.234  Negative charged surface: 398.208  Volume: 524.125
  Hydrophobic surface: 633.648  Hydrophilic surface: 267.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.