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MMsINC code: MMs00061797

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO5S/c1-12-3-9-15(10-4-12)24(21,22)18-16(11-17(19)20)13-5-7-14(23-2)8-6-13/h3-10,16,18H,11H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4231 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.39282	SlogP: 2.59342	Reactive groups: 0

Topological Properties
Globularity: 0.194691	Sterimol/B1: 2.6761	Sterimol/B2: 3.56618	Sterimol/B3: 4.67445
Sterimol/B4: 8.05507	Sterimol/L: 14.2186

Surface and Volume Properties
Accessible surface: 542.313	Positive charged surface: 346.836	Negative charged surface: 195.477	Volume: 315
Hydrophobic surface: 377.2	Hydrophilic surface: 165.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00061798
ASINEX-ZINC00037023