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ENAMINE-ZINC05060154

 MMsINC code: MMs01580167
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)COC(=O)c1ncccc1
InChI:   InChI=1/C18H20N2O5S/c1-4-12-11(3)26-16(15(12)18(23)24-5-2)20-14(21)10-25-17(22)13-8-6-7-9-19-13/h6-9H,4-5,10H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.32085  SlogP: 2.98609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308709  Sterimol/B1: 2.20586  Sterimol/B2: 4.44995  Sterimol/B3: 4.70637
  Sterimol/B4: 8.30924  Sterimol/L: 18.7765 
 
 Surface and Volume Properties
  Accessible surface: 667.861  Positive charged surface: 423.655  Negative charged surface: 244.206  Volume: 346.5
  Hydrophobic surface: 494.325  Hydrophilic surface: 173.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.