MMsINC Database Search


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MMsINC code: MMs01973646

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO4S/c1-2-13-8-10-15(11-9-13)23(21,22)18-16(12-17(19)20)14-6-4-3-5-7-14/h3-11,16,18H,2,12H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9113 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.85766	SlogP: 2.83877	Reactive groups: 0

Topological Properties
Globularity: 0.11982	Sterimol/B1: 3.08163	Sterimol/B2: 3.43547	Sterimol/B3: 5.13657
Sterimol/B4: 6.65932	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 556.775	Positive charged surface: 327.891	Negative charged surface: 228.885	Volume: 305.125
Hydrophobic surface: 394.694	Hydrophilic surface: 162.081

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01973647
IFLAB-ZINC00096984