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ANALYTICONDISCOVERY-ZINC03841725

 MMsINC code: MMs00028463
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(=O)C)C2OC1)Nc1ccccc1
InChI:   InChI=1/C22H23N3O5S/c1-13(26)14-6-5-9-16(10-14)24-22(27)30-18-12-29-19-17(11-28-20(18)19)25-21(31)23-15-7-3-2-4-8-15/h2-10,17-20H,11-12H2,1H3,(H,24,27)(H2,23,25,31)/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=152.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.61331  SlogP: 2.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325815  Sterimol/B1: 2.74127  Sterimol/B2: 3.97723  Sterimol/B3: 4.72111
  Sterimol/B4: 6.35097  Sterimol/L: 23.2996 
 
 Surface and Volume Properties
  Accessible surface: 739.598  Positive charged surface: 458.826  Negative charged surface: 280.772  Volume: 398
  Hydrophobic surface: 535.763  Hydrophilic surface: 203.835
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.