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CHEMDIV-ZINC00428372

 MMsINC code: MMs00852694
Type: Neutral
Formula: C18H20N2O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCC(C)C
InChI:   InChI=1/C18H20N2O2S/c1-11(2)6-7-19-17(21)16-10-13-8-12-9-14(22-3)4-5-15(12)20-18(13)23-16/h4-5,8-11H,6-7H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -6.1472  SlogP: 4.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011025  Sterimol/B1: 2.37218  Sterimol/B2: 2.85163  Sterimol/B3: 3.68247
  Sterimol/B4: 5.44252  Sterimol/L: 21.4711 
 
 Surface and Volume Properties
  Accessible surface: 600.747  Positive charged surface: 372.392  Negative charged surface: 218.05  Volume: 317.875
  Hydrophobic surface: 473.161  Hydrophilic surface: 127.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.