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ENAMINE-ZINC03405782

 MMsINC code: MMs01422682
Type: Neutral
Formula: C22H28N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(nc1)N1CC(O)CC1C(=O)N
InChI:   InChI=1/C22H28N4O4S/c23-22(28)20-13-18(27)15-26(20)21-7-6-19(14-24-21)31(29,30)25-10-8-17(9-11-25)12-16-4-2-1-3-5-16/h1-7,14,17-18,20,27H,8-13,15H2,(H2,23,28)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.556 g/mol  logS: -3.47713  SlogP: 1.14987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108228  Sterimol/B1: 3.31931  Sterimol/B2: 4.077  Sterimol/B3: 4.48861
  Sterimol/B4: 8.73844  Sterimol/L: 17.9242 
 
 Surface and Volume Properties
  Accessible surface: 702.195  Positive charged surface: 461.974  Negative charged surface: 240.22  Volume: 409
  Hydrophobic surface: 490.766  Hydrophilic surface: 211.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.