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MMsINC code: MMs01350198

Type: Ionized
Formula: C₁₈H₁₇ClNO₆S-

SMILES:

Clc1ccccc1C(NS(=O)(=O)c1ccc(cc1)C(OCC)=O)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO6S/c1-2-26-18(23)12-7-9-13(10-8-12)27(24,25)20-16(11-17(21)22)14-5-3-4-6-15(14)19/h3-10,16,20H,2,11H2,1H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.22248 kcal/mol

Physical Properties
Molecular Weight: 410.854 g/mol	logS: -4.5722	SlogP: 1.7718	Reactive groups: 0

Topological Properties
Globularity: 0.106421	Sterimol/B1: 3.32145	Sterimol/B2: 4.67125	Sterimol/B3: 5.09389
Sterimol/B4: 7.06614	Sterimol/L: 16.7562

Surface and Volume Properties
Accessible surface: 614.206	Positive charged surface: 301.749	Negative charged surface: 312.457	Volume: 348.25
Hydrophobic surface: 414.571	Hydrophilic surface: 199.635

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

search links for this molecule:

Parent related molecule:

MMs01350197
ENAMINE-ZINC03285253