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MMsINC code: MMs02130779

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)CC(=O)Nc1ccccc1OC

InChI:

InChI=1/C17H20N2O4S/c1-11-17(22)13(8-20)12(7-18-11)9-24-10-16(21)19-14-5-3-4-6-15(14)23-2/h3-7,20,22H,8-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.666 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.09751	SlogP: 2.85852	Reactive groups: 0

Topological Properties
Globularity: 0.0544785	Sterimol/B1: 3.40881	Sterimol/B2: 3.95041	Sterimol/B3: 4.35755
Sterimol/B4: 5.60113	Sterimol/L: 18.5638

Surface and Volume Properties
Accessible surface: 619.308	Positive charged surface: 435.996	Negative charged surface: 183.312	Volume: 322.25
Hydrophobic surface: 420.531	Hydrophilic surface: 198.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.