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NIH-ZINC06498173

 MMsINC code: MMs02537504
Type: Neutral
Formula: C23H31N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCOC)c1c(noc1\C=C/c1ccc(OC)cc1)C
InChI:   InChI=1/C23H31N3O6S/c1-17-22(21(32-25-17)10-7-18-5-8-20(31-3)9-6-18)33(28,29)26-14-11-19(12-15-26)23(27)24-13-4-16-30-2/h5-10,19H,4,11-16H2,1-3H3,(H,24,27)/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.582 g/mol  logS: -3.5346  SlogP: 2.71542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999188  Sterimol/B1: 2.07702  Sterimol/B2: 4.24812  Sterimol/B3: 7.82548
  Sterimol/B4: 8.62482  Sterimol/L: 20.3991 
 
 Surface and Volume Properties
  Accessible surface: 777.92  Positive charged surface: 564.183  Negative charged surface: 213.737  Volume: 440.75
  Hydrophobic surface: 648.338  Hydrophilic surface: 129.582
 
 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.