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ENAMINE-ZINC03215658

 MMsINC code: MMs01309748
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C22H29N3O4S/c1-17(21(18-8-5-4-6-9-18)25-12-14-29-15-13-25)23-22(26)19-10-7-11-20(16-19)30(27,28)24(2)3/h4-11,16-17,21H,12-15H2,1-3H3,(H,23,26)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -3.72905  SlogP: 2.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123529  Sterimol/B1: 2.20054  Sterimol/B2: 4.03513  Sterimol/B3: 5.37041
  Sterimol/B4: 8.70219  Sterimol/L: 18.3355 
 
 Surface and Volume Properties
  Accessible surface: 699.418  Positive charged surface: 477.976  Negative charged surface: 221.442  Volume: 408.25
  Hydrophobic surface: 579.504  Hydrophilic surface: 119.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01309749
ENAMINE-ZINC03215658