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ENAMINE-ZINC03346979

 MMsINC code: MMs01386999
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)N)=O)cccc2)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C22H26N2O5S/c1-13-9-14(2)16(4)21(15(13)3)30(27,28)24-11-18-8-6-5-7-17(18)10-19(24)22(26)29-12-20(23)25/h5-9,19H,10-12H2,1-4H3,(H2,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -5.20572  SlogP: 2.33075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329062  Sterimol/B1: 2.54761  Sterimol/B2: 3.26815  Sterimol/B3: 6.43894
  Sterimol/B4: 9.88903  Sterimol/L: 15.213 
 
 Surface and Volume Properties
  Accessible surface: 641.909  Positive charged surface: 392.745  Negative charged surface: 249.165  Volume: 390.625
  Hydrophobic surface: 480.741  Hydrophilic surface: 161.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.