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PUBCHEM-ZINC01063471

 MMsINC code: MMs02762961
Type: Ionized
Formula: C17H23N2O5S-
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1
InChI:   InChI=1/C17H24N2O5S/c1-11(2)19-25(23,24)13-9-7-12(8-10-13)18-16(20)14-5-3-4-6-15(14)17(21)22/h7-11,14-15,19H,3-6H2,1-2H3,(H,18,20)(H,21,22)/p-1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.86693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.446 g/mol  logS: -3.43144  SlogP: 0.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617018  Sterimol/B1: 2.89943  Sterimol/B2: 4.10041  Sterimol/B3: 5.03113
  Sterimol/B4: 5.76857  Sterimol/L: 17.9783 
 
 Surface and Volume Properties
  Accessible surface: 599.037  Positive charged surface: 360.036  Negative charged surface: 239.001  Volume: 333.5
  Hydrophobic surface: 393.151  Hydrophilic surface: 205.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02762960
PUBCHEM-ZINC01063471