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CHEMDIV-ZINC02901774

 MMsINC code: MMs00888726
Type: Neutral
Formula: C25H28N2O4S2
SMILES:   S(=O)(=O)(N(CC(=O)NCCSCc1ccc(cc1)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(22-12-14-23(31-2)15-13-22)33(29,30)24-6-4-3-5-7-24/h3-15H,16-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.641 g/mol  logS: -6.57895  SlogP: 4.51492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952884  Sterimol/B1: 2.94091  Sterimol/B2: 5.42146  Sterimol/B3: 6.25559
  Sterimol/B4: 6.73295  Sterimol/L: 21.0493 
 
 Surface and Volume Properties
  Accessible surface: 793.213  Positive charged surface: 497.337  Negative charged surface: 295.877  Volume: 456.75
  Hydrophobic surface: 659.172  Hydrophilic surface: 134.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.