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MMsINC code: MMs01844526

Type: Ionized
Formula: C₂₀H₁₄ClN₂O₅S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C20H15ClN2O5S/c21-14-7-11-16(12-8-14)29(27,28)23-15-9-5-13(6-10-15)19(24)22-18-4-2-1-3-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2942 kcal/mol

Physical Properties
Molecular Weight: 429.86 g/mol	logS: -5.98085	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0705239	Sterimol/B1: 3.68405	Sterimol/B2: 4.27088	Sterimol/B3: 5.13544
Sterimol/B4: 5.68229	Sterimol/L: 17.2426

Surface and Volume Properties
Accessible surface: 643.773	Positive charged surface: 270.983	Negative charged surface: 372.791	Volume: 363.125
Hydrophobic surface: 452.338	Hydrophilic surface: 191.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01844525
IBS-ZINC02365575