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CHEMDIV-ZINC06804836

 MMsINC code: MMs01032030
Type: Neutral
Formula: C22H18N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCc1c3c([nH]c1)cccc3)COc1c-2cccc1
InChI:   InChI=1/C22H18N2O2S/c25-22(23-10-9-14-12-24-18-7-3-1-5-16(14)18)20-11-15-13-26-19-8-4-2-6-17(19)21(15)27-20/h1-8,11-12,24H,9-10,13H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -6.02491  SlogP: 5.02767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508694  Sterimol/B1: 2.5606  Sterimol/B2: 4.67644  Sterimol/B3: 5.10139
  Sterimol/B4: 6.88122  Sterimol/L: 20.3917 
 
 Surface and Volume Properties
  Accessible surface: 644.819  Positive charged surface: 362.407  Negative charged surface: 277.692  Volume: 351.875
  Hydrophobic surface: 527.722  Hydrophilic surface: 117.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.