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MMsINC code: MMs01626303

Type: Ionized
Formula: C₂₀H₁₅ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C20H16ClNO4S/c21-18-11-10-16(13-17(18)20(23)24)27(25,26)22-19-9-5-4-8-15(19)12-14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1578 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.81379	SlogP: 3.09507	Reactive groups: 0

Topological Properties
Globularity: 0.45502	Sterimol/B1: 3.1417	Sterimol/B2: 3.31917	Sterimol/B3: 6.69754
Sterimol/B4: 7.76381	Sterimol/L: 11.9929

Surface and Volume Properties
Accessible surface: 531.294	Positive charged surface: 238.175	Negative charged surface: 293.119	Volume: 350.5
Hydrophobic surface: 394.004	Hydrophilic surface: 137.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01626302
ENAMINE-ZINC05602257