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IBS-ZINC06662815

 MMsINC code: MMs01963220
Type: Ionized
Formula: C18H25N2O5S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C18H26N2O5S/c1-13(2)12-16(18(22)23)19-17(21)14-8-10-20(11-9-14)26(24,25)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,19,21)(H,22,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -3.59558  SlogP: 0.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100239  Sterimol/B1: 2.36371  Sterimol/B2: 3.50189  Sterimol/B3: 6.04566
  Sterimol/B4: 6.70343  Sterimol/L: 16.9439 
 
 Surface and Volume Properties
  Accessible surface: 628.939  Positive charged surface: 367.687  Negative charged surface: 261.252  Volume: 357.75
  Hydrophobic surface: 420.38  Hydrophilic surface: 208.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01963219
IBS-ZINC06662815