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ENAMINE-ZINC07061354

 MMsINC code: MMs01721755
Type: Neutral
Formula: C22H18N2O4S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1cc(nc2c1cccc2)-c1occc1)C
InChI:   InChI=1/C22H18N2O4S/c1-14(20-9-5-11-29-20)23-21(25)13-28-22(26)16-12-18(19-8-4-10-27-19)24-17-7-3-2-6-15(16)17/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.39213  SlogP: 4.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269169  Sterimol/B1: 2.03415  Sterimol/B2: 5.28786  Sterimol/B3: 6.09806
  Sterimol/B4: 7.40542  Sterimol/L: 18.8434 
 
 Surface and Volume Properties
  Accessible surface: 692.684  Positive charged surface: 358.875  Negative charged surface: 328.656  Volume: 373.25
  Hydrophobic surface: 573.394  Hydrophilic surface: 119.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.