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NIH-ZINC06504641

 MMsINC code: MMs02538380
Type: Neutral
Formula: C24H33N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCOCC)c1c(noc1\C=C/c1ccc(OC)cc1)C
InChI:   InChI=1/C24H33N3O6S/c1-4-32-17-5-14-25-24(28)20-12-15-27(16-13-20)34(29,30)23-18(2)26-33-22(23)11-8-19-6-9-21(31-3)10-7-19/h6-11,20H,4-5,12-17H2,1-3H3,(H,25,28)/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.609 g/mol  logS: -3.86181  SlogP: 3.10552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101616  Sterimol/B1: 4.81267  Sterimol/B2: 5.12227  Sterimol/B3: 6.45084
  Sterimol/B4: 7.55746  Sterimol/L: 20.4072 
 
 Surface and Volume Properties
  Accessible surface: 799.017  Positive charged surface: 564.281  Negative charged surface: 234.736  Volume: 460.375
  Hydrophobic surface: 652.166  Hydrophilic surface: 146.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.