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PUBCHEM-ZINC06017352

 MMsINC code: MMs03493382
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H22N4O3S/c25-20(21-14-19-22-17-9-2-3-10-18(17)23-19)15-7-6-8-16(13-15)28(26,27)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,21,25)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.21814  SlogP: 2.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541639  Sterimol/B1: 4.07712  Sterimol/B2: 4.34243  Sterimol/B3: 4.71843
  Sterimol/B4: 4.88347  Sterimol/L: 20.5916 
 
 Surface and Volume Properties
  Accessible surface: 672.88  Positive charged surface: 408.691  Negative charged surface: 264.189  Volume: 360.875
  Hydrophobic surface: 519.925  Hydrophilic surface: 152.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.