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ANALYTICONDISCOVERY-ZINC04147428

 MMsINC code: MMs00029000
Type: Neutral
Formula: C23H25N3O7S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3ccc(OC)cc3)C2OC1)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C23H25N3O7S/c1-29-16-8-6-14(7-9-16)25-23(28)33-18-12-32-19-17(11-31-20(18)19)26-22(34)24-15-5-3-4-13(10-15)21(27)30-2/h3-10,17-20H,11-12H2,1-2H3,(H,25,28)(H2,24,26,34)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.533 g/mol  logS: -5.73315  SlogP: 2.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173219  Sterimol/B1: 3.09118  Sterimol/B2: 3.88244  Sterimol/B3: 4.32494
  Sterimol/B4: 6.61216  Sterimol/L: 25.386 
 
 Surface and Volume Properties
  Accessible surface: 798.028  Positive charged surface: 564.247  Negative charged surface: 233.781  Volume: 435.375
  Hydrophobic surface: 590.204  Hydrophilic surface: 207.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.