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IBS-ZINC06660828

 MMsINC code: MMs01961238
Type: Ionized
Formula: C20H19N2O5S-
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)N2CCCCC2C(=O)[O-])C1=O
InChI:   InChI=1/C20H20N2O5S/c23-17(21-12-5-4-10-15(21)19(25)26)13-22-18(24)16(28-20(22)27)11-6-9-14-7-2-1-3-8-14/h1-3,6-9,11,15H,4-5,10,12-13H2,(H,25,26)/p-1/b9-6+,16-11-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -4.88096  SlogP: 1.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375083  Sterimol/B1: 3.71984  Sterimol/B2: 3.81676  Sterimol/B3: 4.14396
  Sterimol/B4: 5.47616  Sterimol/L: 20.6896 
 
 Surface and Volume Properties
  Accessible surface: 658.605  Positive charged surface: 342.348  Negative charged surface: 316.257  Volume: 362.25
  Hydrophobic surface: 443.327  Hydrophilic surface: 215.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01961237
IBS-ZINC06660828