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ENAMINE-ZINC05413458

 MMsINC code: MMs01610245
Type: Ionized
Formula: C15H19N2O6S2-
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)C(SCC(=O)[O-])C)ccc1
InChI:   InChI=1/C15H20N2O6S2/c1-11(24-10-14(18)19)15(20)16-12-3-2-4-13(9-12)25(21,22)17-5-7-23-8-6-17/h2-4,9,11H,5-8,10H2,1H3,(H,16,20)(H,18,19)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.457 g/mol  logS: -3.36739  SlogP: -0.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905848  Sterimol/B1: 2.36376  Sterimol/B2: 5.06855  Sterimol/B3: 5.1519
  Sterimol/B4: 6.49108  Sterimol/L: 17.6695 
 
 Surface and Volume Properties
  Accessible surface: 613.718  Positive charged surface: 343.199  Negative charged surface: 270.519  Volume: 332
  Hydrophobic surface: 355.806  Hydrophilic surface: 257.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01610244
ENAMINE-ZINC05413458