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ENAMINE-ZINC06384696

 MMsINC code: MMs01662756
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)N1CCOCC1)=O
InChI:   InChI=1/C15H20N2O6S/c1-16(2)24(20,21)13-5-3-4-12(10-13)15(19)23-11-14(18)17-6-8-22-9-7-17/h3-5,10H,6-9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -2.03823  SlogP: -0.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334404  Sterimol/B1: 2.24429  Sterimol/B2: 2.76327  Sterimol/B3: 4.46793
  Sterimol/B4: 7.28199  Sterimol/L: 18.6608 
 
 Surface and Volume Properties
  Accessible surface: 594.324  Positive charged surface: 420.344  Negative charged surface: 173.979  Volume: 313.125
  Hydrophobic surface: 452.053  Hydrophilic surface: 142.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.