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ENAMINE-ZINC03524742

 MMsINC code: MMs01491058
Type: Neutral
Formula: C22H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O4S/c1-17-8-10-19(11-9-17)31(29,30)25-14-12-24(13-15-25)16-26-20(27)22(2,23-21(26)28)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,23,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.54 g/mol  logS: -4.06365  SlogP: 2.03752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832755  Sterimol/B1: 2.27941  Sterimol/B2: 3.38135  Sterimol/B3: 4.9155
  Sterimol/B4: 8.42138  Sterimol/L: 18.573 
 
 Surface and Volume Properties
  Accessible surface: 692.49  Positive charged surface: 416.125  Negative charged surface: 276.365  Volume: 406.625
  Hydrophobic surface: 533.161  Hydrophilic surface: 159.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.