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IBS-ZINC06664720

 MMsINC code: MMs01963853
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)=86.2032 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: 0.202478  Sterimol/B1: 3.18097  Sterimol/B2: 4.8522  Sterimol/B3: 5.85039
  Sterimol/B4: 5.89817  Sterimol/L: 15.0976 
 
 Surface and Volume Properties
  Accessible surface: 575.257  Positive charged surface: 318.419  Negative charged surface: 256.838  Volume: 343.5
  Hydrophobic surface: 381.997  Hydrophilic surface: 193.26
 
 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