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CHEMDIV-ZINC04142259

 MMsINC code: MMs00928973
Type: Neutral
Formula: C20H22FN3O2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C20H22FN3O2S/c21-16-3-1-15(2-4-16)14-24-17-5-12-27-19(17)13-18(24)20(25)22-6-7-23-8-10-26-11-9-23/h1-5,12-13H,6-11,14H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -3.74264  SlogP: 3.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560479  Sterimol/B1: 3.08726  Sterimol/B2: 3.83282  Sterimol/B3: 4.7406
  Sterimol/B4: 6.54174  Sterimol/L: 17.15 
 
 Surface and Volume Properties
  Accessible surface: 617.644  Positive charged surface: 368.736  Negative charged surface: 248.908  Volume: 356.875
  Hydrophobic surface: 551.472  Hydrophilic surface: 66.172
 
 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


MMs00928974
CHEMDIV-ZINC04142259