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MMsINC code: MMs01312814

Type: Ionized
Formula: C₁₆H₁₅ClNO₅S-

SMILES:

Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C16H16ClNO5S/c1-23-13-6-8-14(9-7-13)24(21,22)18-15(16(19)20)10-11-2-4-12(17)5-3-11/h2-9,15,18H,10H2,1H3,(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9034 kcal/mol

Physical Properties
Molecular Weight: 368.817 g/mol	logS: -4.09319	SlogP: 0.98807	Reactive groups: 0

Topological Properties
Globularity: 0.125949	Sterimol/B1: 2.84907	Sterimol/B2: 4.28204	Sterimol/B3: 4.862
Sterimol/B4: 5.84424	Sterimol/L: 16.9874

Surface and Volume Properties
Accessible surface: 569.02	Positive charged surface: 275.963	Negative charged surface: 293.057	Volume: 313.25
Hydrophobic surface: 430.419	Hydrophilic surface: 138.601

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:

MMs01312813
ENAMINE-ZINC03220016