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MMsINC code: MMs03400923

Type: Tautomer
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(N2N(C(O)=C(CCCC)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-10-18-19(23)21(15-8-6-5-7-9-15)22(20(18)24)16-11-13-17(14-12-16)27(2,25)26/h5-9,11-14,23H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.27 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.16571	SlogP: 3.8181	Reactive groups: 0

Topological Properties
Globularity: 0.06823	Sterimol/B1: 2.78979	Sterimol/B2: 4.30015	Sterimol/B3: 4.42684
Sterimol/B4: 7.89937	Sterimol/L: 18.0989

Surface and Volume Properties
Accessible surface: 634.558	Positive charged surface: 368.289	Negative charged surface: 266.268	Volume: 359.5
Hydrophobic surface: 484.188	Hydrophilic surface: 150.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs03400921
PUBCHEM-ZINC05821902