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ASINEX-ZINC00845838

 MMsINC code: MMs00189961
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   s1c(CCC)c(nc1Nc1ccc(cc1)C(OC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O2S/c1-3-4-17-18(13-5-9-15(21)10-6-13)23-20(26-17)22-16-11-7-14(8-12-16)19(24)25-2/h5-12H,3-4H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -6.57884  SlogP: 5.43187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449499  Sterimol/B1: 2.89883  Sterimol/B2: 3.97629  Sterimol/B3: 4.38148
  Sterimol/B4: 7.33152  Sterimol/L: 17.6007 
 
 Surface and Volume Properties
  Accessible surface: 638.372  Positive charged surface: 393.253  Negative charged surface: 245.119  Volume: 343.625
  Hydrophobic surface: 543.327  Hydrophilic surface: 95.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.