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MMsINC code: MMs00837164

Type: Tautomer
Formula: C₁₈H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CC(\C(=C(/O)\C)\C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17NO4S/c1-13(20)17-16(14-8-4-2-5-9-14)12-19(18(17)21)24(22,23)15-10-6-3-7-11-15/h2-11,16,20H,12H2,1H3/b17-13-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5736 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.75369	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.198475	Sterimol/B1: 3.23486	Sterimol/B2: 3.24235	Sterimol/B3: 5.38869
Sterimol/B4: 7.1166	Sterimol/L: 12.7622

Surface and Volume Properties
Accessible surface: 542.495	Positive charged surface: 290.912	Negative charged surface: 251.583	Volume: 307.625
Hydrophobic surface: 421.766	Hydrophilic surface: 120.729

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

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:

MMs00837162
CHEMDIV-ZINC00189449