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CHEMDIV-ZINC01056732

 MMsINC code: MMs00861887
Type: Neutral
Formula: C25H26N2O7S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OC)cc1OC)c1ccccc
1
InChI:   InChI=1/C25H26N2O7S/c1-4-34-25(29)18-10-12-19(13-11-18)26-24(28)17-27(35(30,31)21-8-6-5-7-9-21)22-15-14-20(32-2)16-23(22)33-3/h5-16H,4,17H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.556 g/mol  logS: -5.92843  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136331  Sterimol/B1: 4.13594  Sterimol/B2: 4.57018  Sterimol/B3: 5.28754
  Sterimol/B4: 6.98624  Sterimol/L: 20.6621 
 
 Surface and Volume Properties
  Accessible surface: 753.579  Positive charged surface: 501.591  Negative charged surface: 251.988  Volume: 450
  Hydrophobic surface: 601.094  Hydrophilic surface: 152.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.