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IFLAB-ZINC02457733

 MMsINC code: MMs01990808
Type: Neutral
Formula: C14H18N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H18N2O5S/c1-11-2-4-12(5-3-11)22(20,21)16-8-6-15(7-9-16)13(17)10-14(18)19/h2-5H,6-10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=50.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -1.86554  SlogP: 0.30262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968259  Sterimol/B1: 2.57975  Sterimol/B2: 2.61644  Sterimol/B3: 5.50886
  Sterimol/B4: 6.04844  Sterimol/L: 17.0589 
 
 Surface and Volume Properties
  Accessible surface: 539.569  Positive charged surface: 333.109  Negative charged surface: 206.46  Volume: 283.875
  Hydrophobic surface: 360.092  Hydrophilic surface: 179.477
 
 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


MMs01990809
IFLAB-ZINC02457733