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IBS-ZINC06664720

 MMsINC code: MMs01963854
Type: Tautomer
Formula: C20H18N2O5S
SMILES:   S1(=O)(=O)CC(N2C(\C(=C(\O)/c3ccccc3)\C(=O)C2=O)c2cccnc2)CC1
InChI:   InChI=1/C20H18N2O5S/c23-18(13-5-2-1-3-6-13)16-17(14-7-4-9-21-11-14)22(20(25)19(16)24)15-8-10-28(26,27)12-15/h1-7,9,11,15,17,23H,8,10,12H2/b18-16+/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -3.06624  SlogP: 1.7859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988156  Sterimol/B1: 3.20552  Sterimol/B2: 3.26682  Sterimol/B3: 4.06469
  Sterimol/B4: 8.05069  Sterimol/L: 15.9969 
 
 Surface and Volume Properties
  Accessible surface: 591.912  Positive charged surface: 321.915  Negative charged surface: 269.997  Volume: 346.125
  Hydrophobic surface: 424.315  Hydrophilic surface: 167.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs01963851
IBS-ZINC06664720