MMsINC Database Search


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MMsINC code: MMs00837163

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/h2-11,16-17H,12H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2161 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.65203	SlogP: 2.2065	Reactive groups: 0

Topological Properties
Globularity: 0.20098	Sterimol/B1: 2.39538	Sterimol/B2: 2.64476	Sterimol/B3: 6.10865
Sterimol/B4: 7.78961	Sterimol/L: 13.6973

Surface and Volume Properties
Accessible surface: 537.873	Positive charged surface: 280.707	Negative charged surface: 257.165	Volume: 308.25
Hydrophobic surface: 439.379	Hydrophilic surface: 98.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00837162
CHEMDIV-ZINC00189449