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ASINEX-ZINC01324711

 MMsINC code: MMs00234721
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C20H24N2O4S/c1-14-5-3-7-19(15(14)2)22-20(23)16-8-10-18(11-9-16)27(24,25)21-13-17-6-4-12-26-17/h3,5,7-11,17,21H,4,6,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.52226  SlogP: 3.01304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306288  Sterimol/B1: 2.38177  Sterimol/B2: 3.2381  Sterimol/B3: 4.20445
  Sterimol/B4: 8.02494  Sterimol/L: 19.5273 
 
 Surface and Volume Properties
  Accessible surface: 660.312  Positive charged surface: 402.803  Negative charged surface: 257.509  Volume: 361.625
  Hydrophobic surface: 537.581  Hydrophilic surface: 122.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.