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MMsINC code: MMs00574477

Type: Ionized
Formula: C₁₇H₁₇ClNO₇S-

SMILES:

Clc1cc(OC)c(S(=O)(=O)NCCOc2ccc(cc2)C(=O)[O-])cc1OC

InChI:

InChI=1/C17H18ClNO7S/c1-24-14-10-16(15(25-2)9-13(14)18)27(22,23)19-7-8-26-12-5-3-11(4-6-12)17(20)21/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6526 kcal/mol

Physical Properties
Molecular Weight: 414.842 g/mol	logS: -4.13248	SlogP: 1.078	Reactive groups: 0

Topological Properties
Globularity: 0.0928541	Sterimol/B1: 2.44662	Sterimol/B2: 4.6241	Sterimol/B3: 5.29694
Sterimol/B4: 9.68205	Sterimol/L: 17.5043

Surface and Volume Properties
Accessible surface: 657.85	Positive charged surface: 364.279	Negative charged surface: 293.571	Volume: 348.125
Hydrophobic surface: 482.424	Hydrophilic surface: 175.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00574476
CHEMBLOCK-ZINC04727439