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ANALYTICONDISCOVERY-ZINC03841736

 MMsINC code: MMs00028474
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(OCC)=O)C2OC1)Nc1ccccc1
InChI:   InChI=1/C23H25N3O6S/c1-2-29-21(27)14-7-6-10-16(11-14)25-23(28)32-18-13-31-19-17(12-30-20(18)19)26-22(33)24-15-8-4-3-5-9-15/h3-11,17-20H,2,12-13H2,1H3,(H,25,28)(H2,24,26,33)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -6.00998  SlogP: 2.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273233  Sterimol/B1: 2.45782  Sterimol/B2: 4.27155  Sterimol/B3: 4.43667
  Sterimol/B4: 7.2299  Sterimol/L: 25.3871 
 
 Surface and Volume Properties
  Accessible surface: 784.643  Positive charged surface: 514.072  Negative charged surface: 270.571  Volume: 426.5
  Hydrophobic surface: 564.589  Hydrophilic surface: 220.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.