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PUBCHEM-ZINC06017348

 MMsINC code: MMs03493378
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20N4O3S/c28-23(24-15-22-25-19-9-2-3-10-20(19)26-22)17-7-5-8-18(14-17)31(29,30)27-13-12-16-6-1-4-11-21(16)27/h1-11,14H,12-13,15H2,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.47172  SlogP: 3.51067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690442  Sterimol/B1: 2.51815  Sterimol/B2: 3.96601  Sterimol/B3: 4.74749
  Sterimol/B4: 8.42664  Sterimol/L: 19.8072 
 
 Surface and Volume Properties
  Accessible surface: 698.965  Positive charged surface: 391.968  Negative charged surface: 306.996  Volume: 391.375
  Hydrophobic surface: 549.393  Hydrophilic surface: 149.572
 
 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.