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MMsINC code: MMs03400922

Type: Tautomer
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(N2N(C(=O)C(CCCC)=C2O)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/h5-9,11-14,24H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.088 kcal/mol

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

Topological Properties
Globularity: 0.0757572	Sterimol/B1: 2.27746	Sterimol/B2: 4.54776	Sterimol/B3: 4.76961
Sterimol/B4: 8.00846	Sterimol/L: 17.7566

Surface and Volume Properties
Accessible surface: 637.499	Positive charged surface: 367.615	Negative charged surface: 269.885	Volume: 355.875
Hydrophobic surface: 486.805	Hydrophilic surface: 150.694

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

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Parent related molecule:

MMs03400921
PUBCHEM-ZINC05821902