MMsINC Database Search


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MMsINC code: MMs01344727

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(OCc1ccccc1)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-14-8-10-16(11-9-14)23(20,21)18(2)12-17(19)22-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4032 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.94843	SlogP: 2.62532	Reactive groups: 1

Topological Properties
Globularity: 0.0938974	Sterimol/B1: 2.06191	Sterimol/B2: 2.76346	Sterimol/B3: 5.09645
Sterimol/B4: 9.54163	Sterimol/L: 15.3448

Surface and Volume Properties
Accessible surface: 584.107	Positive charged surface: 350.363	Negative charged surface: 233.745	Volume: 311.875
Hydrophobic surface: 493.49	Hydrophilic surface: 90.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.