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ENAMINE-ZINC03420969

 MMsINC code: MMs01431942
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccccc1NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C22H24N2O4S/c1-24(17-10-3-2-4-11-17)29(26,27)21-14-8-6-12-18(21)23-22(25)20-15-16-9-5-7-13-19(16)28-20/h5-9,12-15,17H,2-4,10-11H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.33782  SlogP: 4.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148449  Sterimol/B1: 3.88447  Sterimol/B2: 5.05207  Sterimol/B3: 5.11536
  Sterimol/B4: 7.76331  Sterimol/L: 15.0069 
 
 Surface and Volume Properties
  Accessible surface: 637.982  Positive charged surface: 375.767  Negative charged surface: 256.553  Volume: 380
  Hydrophobic surface: 554.692  Hydrophilic surface: 83.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.