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COMGENEX-ZINC04919076

 MMsINC code: MMs01168704
Type: Neutral
Formula: C20H22FN3O2S
SMILES:   s1c2n(Cc3cc(F)ccc3)c(cc2cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C20H22FN3O2S/c21-17-3-1-2-15(12-17)14-24-18(13-16-4-11-27-20(16)24)19(25)22-5-6-23-7-9-26-10-8-23/h1-4,11-13H,5-10,14H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -4.53834  SlogP: 3.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503858  Sterimol/B1: 2.13279  Sterimol/B2: 3.31691  Sterimol/B3: 4.64594
  Sterimol/B4: 7.65797  Sterimol/L: 17.4527 
 
 Surface and Volume Properties
  Accessible surface: 610.775  Positive charged surface: 366.992  Negative charged surface: 237.497  Volume: 356.5
  Hydrophobic surface: 545.685  Hydrophilic surface: 65.09
 
 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


MMs01168705
COMGENEX-ZINC04919076