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CHEMBRIDGE-ZINC01159493

 MMsINC code: MMs00675489
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C18H18N2O5S/c1-10-14(17(22)23)5-4-6-15(10)19-18(26)20-16(21)11-7-12(24-2)9-13(8-11)25-3/h4-9H,1-3H3,(H,22,23)(H2,19,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.04899  SlogP: 2.83722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228374  Sterimol/B1: 2.42353  Sterimol/B2: 3.32745  Sterimol/B3: 3.66532
  Sterimol/B4: 6.5671  Sterimol/L: 19.3528 
 
 Surface and Volume Properties
  Accessible surface: 617.341  Positive charged surface: 398.197  Negative charged surface: 219.144  Volume: 335.25
  Hydrophobic surface: 412.938  Hydrophilic surface: 204.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00675490
CHEMBRIDGE-ZINC01159493