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ENAMINE-ZINC03420166

 MMsINC code: MMs01431437
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N(CC)CC)=O
InChI:   InChI=1/C22H26N2O5S/c1-4-23(5-2)21(25)15-29-22(26)18-10-8-11-19(14-18)30(27,28)24-16(3)13-17-9-6-7-12-20(17)24/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.73611  SlogP: 2.85167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756802  Sterimol/B1: 2.89755  Sterimol/B2: 4.74507  Sterimol/B3: 5.96496
  Sterimol/B4: 7.22192  Sterimol/L: 18.1315 
 
 Surface and Volume Properties
  Accessible surface: 698.82  Positive charged surface: 417.483  Negative charged surface: 281.338  Volume: 401.625
  Hydrophobic surface: 518.553  Hydrophilic surface: 180.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.