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IFLAB-ZINC02457731

 MMsINC code: MMs01990807
Type: Ionized
Formula: C13H15N2O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=71.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -2.24407  SlogP: -1.42218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17707  Sterimol/B1: 3.18915  Sterimol/B2: 3.32756  Sterimol/B3: 4.7289
  Sterimol/B4: 6.87261  Sterimol/L: 14.5741 
 
 Surface and Volume Properties
  Accessible surface: 507.211  Positive charged surface: 273.805  Negative charged surface: 233.406  Volume: 269.25
  Hydrophobic surface: 316.279  Hydrophilic surface: 190.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01990806
IFLAB-ZINC02457731