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ENAMINE-ZINC03473926

MMsINC code: MMs01462512

Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C21H26N2O4S/c1-3-16-7-5-8-17(4-2)20(16)22-21(24)18-9-6-10-19(15-18)28(25,26)23-11-13-27-14-12-23/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.91129  SlogP: 3.08454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127302  Sterimol/B1: 2.40981  Sterimol/B2: 4.92562  Sterimol/B3: 5.21598
  Sterimol/B4: 9.11009  Sterimol/L: 17.2098 
 
 Surface and Volume Properties
  Accessible surface: 664.13  Positive charged surface: 424.206  Negative charged surface: 239.924  Volume: 380.125
  Hydrophobic surface: 532.567  Hydrophilic surface: 131.563
 
 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.