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CHEMDIV-ZINC04359733

 MMsINC code: MMs00934855
Type: Neutral
Formula: C20H22FN3O2S
SMILES:   s1c2c(nc1N(C(=O)c1cc(F)ccc1)CCCN(C)C)c(OC)ccc2
InChI:   InChI=1/C20H22FN3O2S/c1-23(2)11-6-12-24(19(25)14-7-4-8-15(21)13-14)20-22-18-16(26-3)9-5-10-17(18)27-20/h4-5,7-10,13H,6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -4.98075  SlogP: 4.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565818  Sterimol/B1: 2.22971  Sterimol/B2: 3.62715  Sterimol/B3: 5.27493
  Sterimol/B4: 9.08831  Sterimol/L: 15.4436 
 
 Surface and Volume Properties
  Accessible surface: 632.543  Positive charged surface: 436.028  Negative charged surface: 196.516  Volume: 359.75
  Hydrophobic surface: 570.916  Hydrophilic surface: 61.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00934856
CHEMDIV-ZINC04359733