MMsINC Database Search


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MMsINC code: MMs00837165

Type: Tautomer
Formula: C₁₈H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CC(C(C(=O)C)=C1O)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/h2-11,16,21H,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9938 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.73537	SlogP: 2.8333	Reactive groups: 1

Topological Properties
Globularity: 0.191704	Sterimol/B1: 3.00472	Sterimol/B2: 3.01953	Sterimol/B3: 5.54515
Sterimol/B4: 7.1477	Sterimol/L: 12.855

Surface and Volume Properties
Accessible surface: 540.934	Positive charged surface: 294.053	Negative charged surface: 246.881	Volume: 309.125
Hydrophobic surface: 419.855	Hydrophilic surface: 121.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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