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PUBCHEM-ZINC05160238

 MMsINC code: MMs03215951
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(CCNC(=O)C)C=1CC2N(C(=O)C2C(O)(C)C)C=1C(O)=O
InChI:   InChI=1/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t8-,10-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -1.11842  SlogP: -0.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466893  Sterimol/B1: 2.72122  Sterimol/B2: 2.91604  Sterimol/B3: 4.71213
  Sterimol/B4: 7.15513  Sterimol/L: 17.861 
 
 Surface and Volume Properties
  Accessible surface: 571.938  Positive charged surface: 341.088  Negative charged surface: 210.642  Volume: 299
  Hydrophobic surface: 288.169  Hydrophilic surface: 283.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03215952
PUBCHEM-ZINC05160238