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MMsINC code: MMs00837162

Type: Neutral
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)=52.0286 kcal/mol

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

Topological Properties
Globularity: 0.231612	Sterimol/B1: 2.12313	Sterimol/B2: 2.61226	Sterimol/B3: 6.1252
Sterimol/B4: 8.73356	Sterimol/L: 12.7403

Surface and Volume Properties
Accessible surface: 548.557	Positive charged surface: 304.58	Negative charged surface: 243.977	Volume: 308.875
Hydrophobic surface: 439.589	Hydrophilic surface: 108.968

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

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Ions/Tautomers related molecules

MMs00837163
CHEMDIV-ZINC00189449