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ENAMINE-ZINC06167932

 MMsINC code: MMs01659196
Type: Tautomer
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)c1nccn1CCCC
InChI:   InChI=1/C21H23N3O3S/c1-3-4-14-24-15-13-22-21(24)20(25)17-9-8-12-19(16-17)28(26,27)23(2)18-10-6-5-7-11-18/h5-13,15-16H,3-4,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.56936  SlogP: 4.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779949  Sterimol/B1: 2.37812  Sterimol/B2: 3.78848  Sterimol/B3: 5.72002
  Sterimol/B4: 8.98951  Sterimol/L: 17.531 
 
 Surface and Volume Properties
  Accessible surface: 669.171  Positive charged surface: 437.07  Negative charged surface: 232.1  Volume: 376.25
  Hydrophobic surface: 555.553  Hydrophilic surface: 113.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01659195
ENAMINE-ZINC06167932