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ENAMINE-ZINC03381961

 MMsINC code: MMs01407504
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(ccc1)C(=O)C)\C=C\c1ccccc1
InChI:   InChI=1/C22H25N3O4S/c1-18(26)20-8-5-9-21(16-20)23-22(27)17-24-11-13-25(14-12-24)30(28,29)15-10-19-6-3-2-4-7-19/h2-10,15-16H,11-14,17H2,1H3,(H,23,27)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -3.87048  SlogP: 2.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486993  Sterimol/B1: 2.43786  Sterimol/B2: 3.35095  Sterimol/B3: 4.46548
  Sterimol/B4: 9.4122  Sterimol/L: 19.7607 
 
 Surface and Volume Properties
  Accessible surface: 732.293  Positive charged surface: 444.163  Negative charged surface: 288.129  Volume: 398.5
  Hydrophobic surface: 600.071  Hydrophilic surface: 132.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01407505
ENAMINE-ZINC03381961