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CHEMBRIDGE-ZINC01125625

 MMsINC code: MMs00665688
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1ccc(OC(CC)C)cc1
InChI:   InChI=1/C20H22N2O4S/c1-4-12(2)26-15-10-8-14(9-11-15)18(23)22-20(27)21-17-7-5-6-16(13(17)3)19(24)25/h5-12H,4H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.8548  SlogP: 3.99732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225286  Sterimol/B1: 2.3415  Sterimol/B2: 2.46446  Sterimol/B3: 4.39968
  Sterimol/B4: 6.48897  Sterimol/L: 20.9107 
 
 Surface and Volume Properties
  Accessible surface: 661.519  Positive charged surface: 393.359  Negative charged surface: 268.16  Volume: 360.375
  Hydrophobic surface: 433.348  Hydrophilic surface: 228.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00665689
CHEMBRIDGE-ZINC01125625