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IBS-ZINC05345756

 MMsINC code: MMs01941484
Type: Ionized
Formula: C20H19N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C=1Oc2c(cc(cc2)CC)C(=O)C
=1
InChI:   InChI=1/C20H20N2O5S/c1-2-13-5-8-18-16(11-13)17(23)12-19(27-18)20(24)22-10-9-14-3-6-15(7-4-14)28(21,25)26/h3-8,11-12H,2,9-10H2,1H3,(H3,21,22,24,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -6.02267  SlogP: 2.03844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271487  Sterimol/B1: 2.82687  Sterimol/B2: 2.87207  Sterimol/B3: 4.5284
  Sterimol/B4: 6.54192  Sterimol/L: 21.9817 
 
 Surface and Volume Properties
  Accessible surface: 679.178  Positive charged surface: 359.241  Negative charged surface: 319.937  Volume: 358
  Hydrophobic surface: 459.109  Hydrophilic surface: 220.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01941483
IBS-ZINC05345756