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ENAMINE-ZINC03335786

 MMsINC code: MMs01379672
Type: Neutral
Formula: C22H27N3O5S
SMILES:   s1c(C)c(C)c(C(OC(C(=O)Nc2ccc(N3CCOCC3)cc2)C)=O)c1NC(=O)C
InChI:   InChI=1/C22H27N3O5S/c1-13-15(3)31-21(23-16(4)26)19(13)22(28)30-14(2)20(27)24-17-5-7-18(8-6-17)25-9-11-29-12-10-25/h5-8,14H,9-12H2,1-4H3,(H,23,26)(H,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=182.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -4.95746  SlogP: 3.34394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666717  Sterimol/B1: 2.5632  Sterimol/B2: 4.0679  Sterimol/B3: 4.67453
  Sterimol/B4: 9.22157  Sterimol/L: 20.6792 
 
 Surface and Volume Properties
  Accessible surface: 744.735  Positive charged surface: 475.548  Negative charged surface: 269.187  Volume: 412.625
  Hydrophobic surface: 595.143  Hydrophilic surface: 149.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.