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IBS-ZINC06662649

 MMsINC code: MMs01963033
Type: Ionized
Formula: C17H23N2O5S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-8-10-19(11-9-13)25(23,24)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.446 g/mol  logS: -2.76691  SlogP: -0.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166618  Sterimol/B1: 4.18809  Sterimol/B2: 4.67012  Sterimol/B3: 4.91797
  Sterimol/B4: 5.80522  Sterimol/L: 14.8839 
 
 Surface and Volume Properties
  Accessible surface: 584.914  Positive charged surface: 343.153  Negative charged surface: 241.761  Volume: 334.375
  Hydrophobic surface: 392.989  Hydrophilic surface: 191.925
 
 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:


MMs01963032
IBS-ZINC06662649