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ANALYTICONDISCOVERY-ZINC04147343

 MMsINC code: MMs00028991
Type: Neutral
Formula: C24H27N3O7S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(=O)C)C2OC1)Nc1cc(OC)cc(OC)c1
InChI:   InChI=1/C24H27N3O7S/c1-13(28)14-5-4-6-15(7-14)26-24(29)34-20-12-33-21-19(11-32-22(20)21)27-23(35)25-16-8-17(30-2)10-18(9-16)31-3/h4-10,19-22H,11-12H2,1-3H3,(H,26,29)(H2,25,27,35)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.56 g/mol  logS: -5.71407  SlogP: 2.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253528  Sterimol/B1: 2.48254  Sterimol/B2: 3.22219  Sterimol/B3: 5.60463
  Sterimol/B4: 6.65194  Sterimol/L: 24.9823 
 
 Surface and Volume Properties
  Accessible surface: 809.825  Positive charged surface: 568.122  Negative charged surface: 241.703  Volume: 450.125
  Hydrophobic surface: 586.001  Hydrophilic surface: 223.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.