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ENAMINE-ZINC03448355

 MMsINC code: MMs01448807
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NCC(=O)Nc1c(cccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H29N3O4S/c1-14(2)20(25-30(28,29)18-11-9-15(3)10-12-18)22(27)23-13-19(26)24-21-16(4)7-6-8-17(21)5/h6-12,14,20,25H,13H2,1-5H3,(H,23,27)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -4.91747  SlogP: 2.66966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112005  Sterimol/B1: 2.13674  Sterimol/B2: 3.47217  Sterimol/B3: 5.78688
  Sterimol/B4: 8.91442  Sterimol/L: 18.3425 
 
 Surface and Volume Properties
  Accessible surface: 717.729  Positive charged surface: 425.154  Negative charged surface: 292.575  Volume: 413
  Hydrophobic surface: 551.01  Hydrophilic surface: 166.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.