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ANALYTICONDISCOVERY-ZINC04277838

 MMsINC code: MMs00035376
Type: Neutral
Formula: C28H30N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1cccn
c1)c1ccccc1
InChI:   InChI=1/C28H30N4O7S/c1-38-22-12-10-20(11-13-22)17-24(28(35)39-2)30-26(33)25-19-31(27(34)21-7-6-14-29-18-21)15-16-32(25)40(36,37)23-8-4-3-5-9-23/h3-14,18,24-25H,15-17,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.635 g/mol  logS: -4.48411  SlogP: 1.50597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197375  Sterimol/B1: 3.4808  Sterimol/B2: 4.99591  Sterimol/B3: 6.07036
  Sterimol/B4: 10.9128  Sterimol/L: 17.3467 
 
 Surface and Volume Properties
  Accessible surface: 799.571  Positive charged surface: 535.6  Negative charged surface: 263.971  Volume: 511
  Hydrophobic surface: 665.471  Hydrophilic surface: 134.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.