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IFLAB-ZINC02457731

 MMsINC code: MMs01990806
Type: Neutral
Formula: C13H16N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H16N2O5S/c1-10-2-4-11(5-3-10)21(19,20)15-8-6-14(7-9-15)12(16)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=99.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -1.98362  SlogP: -0.08748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104582  Sterimol/B1: 2.46209  Sterimol/B2: 2.9423  Sterimol/B3: 5.14598
  Sterimol/B4: 5.68557  Sterimol/L: 15.6611 
 
 Surface and Volume Properties
  Accessible surface: 509.176  Positive charged surface: 304.869  Negative charged surface: 204.307  Volume: 266.125
  Hydrophobic surface: 322.696  Hydrophilic surface: 186.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990807
IFLAB-ZINC02457731