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ENAMINE-ZINC02660871

 MMsINC code: MMs01282075
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C22H25N3O3S/c26-22(13-8-17-16-23-21-7-3-2-6-20(17)21)24-18-9-11-19(12-10-18)29(27,28)25-14-4-1-5-15-25/h2-3,6-7,9-12,16,23H,1,4-5,8,13-15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.25587  SlogP: 3.91377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342392  Sterimol/B1: 2.53534  Sterimol/B2: 3.10499  Sterimol/B3: 4.59574
  Sterimol/B4: 6.99374  Sterimol/L: 21.5285 
 
 Surface and Volume Properties
  Accessible surface: 691.255  Positive charged surface: 436.758  Negative charged surface: 250.236  Volume: 387.375
  Hydrophobic surface: 548.479  Hydrophilic surface: 142.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.