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NIH-ZINC04196646

 MMsINC code: MMs02533453
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C24H31N3O5S/c1-2-32-24(29)27-18-16-26(17-19-27)23(28)13-10-21-8-11-22(12-9-21)33(30,31)25-15-14-20-6-4-3-5-7-20/h3-9,11-12,25H,2,10,13-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -3.65521  SlogP: 2.44084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035721  Sterimol/B1: 3.05239  Sterimol/B2: 3.4296  Sterimol/B3: 5.46625
  Sterimol/B4: 7.36052  Sterimol/L: 23.6128 
 
 Surface and Volume Properties
  Accessible surface: 814.25  Positive charged surface: 535.598  Negative charged surface: 278.652  Volume: 449.5
  Hydrophobic surface: 641.729  Hydrophilic surface: 172.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.