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ANALYTICONDISCOVERY-ZINC03841446

 MMsINC code: MMs00028280
Type: Neutral
Formula: C23H23N3O5S2
SMILES:   s1cccc1S(=O)(=O)NC1=CC=C2N(CC3CC2CN(C3)C(=O)COc2ccccc2)C1=O
InChI:   InChI=1/C23H23N3O5S2/c27-21(15-31-18-5-2-1-3-6-18)25-12-16-11-17(14-25)20-9-8-19(23(28)26(20)13-16)24-33(29,30)22-7-4-10-32-22/h1-10,16-17,24H,11-15H2/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=131.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.585 g/mol  logS: -4.78959  SlogP: 2.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189079  Sterimol/B1: 2.45031  Sterimol/B2: 3.64708  Sterimol/B3: 5.07453
  Sterimol/B4: 10.865  Sterimol/L: 15.9818 
 
 Surface and Volume Properties
  Accessible surface: 696.992  Positive charged surface: 387.867  Negative charged surface: 309.125  Volume: 417.625
  Hydrophobic surface: 542.965  Hydrophilic surface: 154.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.