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NIH-ZINC04435503

 MMsINC code: MMs02535852
Type: Neutral
Formula: C24H33N3O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCCN1CCOCC1)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H33N3O5S/c1-19-4-10-22(11-5-19)33(29,30)26-23(20-6-8-21(31-2)9-7-20)18-24(28)25-12-3-13-27-14-16-32-17-15-27/h4-11,23,26H,3,12-18H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.61 g/mol  logS: -3.96069  SlogP: 2.34732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409139  Sterimol/B1: 3.13948  Sterimol/B2: 3.29695  Sterimol/B3: 4.76655
  Sterimol/B4: 7.73456  Sterimol/L: 21.9631 
 
 Surface and Volume Properties
  Accessible surface: 769.302  Positive charged surface: 585.151  Negative charged surface: 184.151  Volume: 455.375
  Hydrophobic surface: 639.708  Hydrophilic surface: 129.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02535853
NIH-ZINC04435503