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MMsINC code: MMs00498395

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

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

InChI:

InChI=1/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/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)=30.6032 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.24611	SlogP: 2.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0958811	Sterimol/B1: 3.27047	Sterimol/B2: 3.96036	Sterimol/B3: 4.76083
Sterimol/B4: 6.10948	Sterimol/L: 17.309

Surface and Volume Properties
Accessible surface: 578.57	Positive charged surface: 347.84	Negative charged surface: 230.731	Volume: 316.875
Hydrophobic surface: 409.853	Hydrophilic surface: 168.717

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

MMs00498396
CHEMBLOCK-ZINC00106281