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ENAMINE-ZINC06025940

 MMsINC code: MMs01650046
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(=O)Nc1cccnc1)c1ccccc1
InChI:   InChI=1/C19H22N4O4S/c24-18(21-16-5-4-10-20-15-16)8-9-19(25)22-11-13-23(14-12-22)28(26,27)17-6-2-1-3-7-17/h1-7,10,15H,8-9,11-14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -2.01599  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427689  Sterimol/B1: 2.43785  Sterimol/B2: 3.09826  Sterimol/B3: 5.69343
  Sterimol/B4: 7.0345  Sterimol/L: 20.065 
 
 Surface and Volume Properties
  Accessible surface: 656.486  Positive charged surface: 435.755  Negative charged surface: 220.731  Volume: 364
  Hydrophobic surface: 516.379  Hydrophilic surface: 140.107
 
 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: no related molecules available.