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CHEMDIV-ZINC07007105

 MMsINC code: MMs01071847
Type: Neutral
Formula: C20H26FN3O4S
SMILES:   S(=O)(=O)(NCC1CCN(CC1)Cc1ccc(F)cc1)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C20H26FN3O4S/c1-23-14-18(11-19(23)20(25)28-2)29(26,27)22-12-15-7-9-24(10-8-15)13-16-3-5-17(21)6-4-16/h3-6,11,14-15,22H,7-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -2.68422  SlogP: 2.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122708  Sterimol/B1: 2.70207  Sterimol/B2: 4.12623  Sterimol/B3: 6.1603
  Sterimol/B4: 7.25086  Sterimol/L: 17.3406 
 
 Surface and Volume Properties
  Accessible surface: 701.23  Positive charged surface: 471.408  Negative charged surface: 229.822  Volume: 386.25
  Hydrophobic surface: 558.542  Hydrophilic surface: 142.688
 
 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


MMs01071848
CHEMDIV-ZINC07007105