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MAYBRIDGE-ZINC01046800

 MMsINC code: MMs02156580
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c(nc(C)c1C(=O)Nc1ccc(OC)cc1)-c1cc2CCOc2cc1
InChI:   InChI=1/C20H18N2O3S/c1-12-18(19(23)22-15-4-6-16(24-2)7-5-15)26-20(21-12)14-3-8-17-13(11-14)9-10-25-17/h3-8,11H,9-10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.6611  SlogP: 4.31429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154733  Sterimol/B1: 2.22884  Sterimol/B2: 2.65442  Sterimol/B3: 3.52286
  Sterimol/B4: 7.86749  Sterimol/L: 20.8944 
 
 Surface and Volume Properties
  Accessible surface: 632.347  Positive charged surface: 413.689  Negative charged surface: 218.658  Volume: 339.75
  Hydrophobic surface: 562.288  Hydrophilic surface: 70.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.