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NIH-ZINC04196054

 MMsINC code: MMs02533393
Type: Neutral
Formula: C24H31N3O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCN(CC1)C(OCC)=O)c1cc(C)c(OC)c
c1
InChI:   InChI=1/C24H31N3O6S/c1-4-33-24(29)26-14-12-25(13-15-26)23(28)18-27(17-20-8-6-5-7-9-20)34(30,31)21-10-11-22(32-3)19(2)16-21/h5-11,16H,4,12-15,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.593 g/mol  logS: -3.96322  SlogP: 2.76162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706883  Sterimol/B1: 3.64913  Sterimol/B2: 4.75584  Sterimol/B3: 7.78615
  Sterimol/B4: 8.79544  Sterimol/L: 17.6812 
 
 Surface and Volume Properties
  Accessible surface: 761.76  Positive charged surface: 533.398  Negative charged surface: 228.361  Volume: 457.125
  Hydrophobic surface: 637.174  Hydrophilic surface: 124.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.