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MMsINC code: MMs01281237

Type: Ionized
Formula: C₂₀H₁₅Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)ccc1COc1ccccc1C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C20H16Cl2N2O4S/c21-14-6-5-13(18(22)11-14)12-28-19-4-2-1-3-17(19)20(25)24-15-7-9-16(10-8-15)29(23,26)27/h1-11H,12H2,(H3,23,24,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3497 kcal/mol

Physical Properties
Molecular Weight: 450.322 g/mol	logS: -6.89273	SlogP: 5.0627	Reactive groups: 0

Topological Properties
Globularity: 0.0463627	Sterimol/B1: 2.52766	Sterimol/B2: 2.79349	Sterimol/B3: 3.68062
Sterimol/B4: 12.7025	Sterimol/L: 17.1295

Surface and Volume Properties
Accessible surface: 673.756	Positive charged surface: 254.312	Negative charged surface: 419.444	Volume: 377.25
Hydrophobic surface: 530.823	Hydrophilic surface: 142.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01281236
ENAMINE-ZINC02659518