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MMsINC code: MMs00157886

Type: Ionized
Formula: C₂₀H₁₃ClN₃O₄S-

SMILES:

Clc1ccc(NC(=O)\C(=C/c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C#
N)cc1

InChI:

InChI=1/C20H14ClN3O4S/c21-15-3-5-16(6-4-15)24-20(25)14(12-22)11-17-7-10-19(28-17)13-1-8-18(9-2-13)29(23,26)27/h1-11H,(H3,23,24,25,26,27)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3897 kcal/mol

Physical Properties
Molecular Weight: 426.86 g/mol	logS: -7.37969	SlogP: 4.11728	Reactive groups: 0

Topological Properties
Globularity: 0.106177	Sterimol/B1: 2.73985	Sterimol/B2: 4.96615	Sterimol/B3: 5.21179
Sterimol/B4: 7.39633	Sterimol/L: 16.005

Surface and Volume Properties
Accessible surface: 612.009	Positive charged surface: 245.193	Negative charged surface: 366.816	Volume: 364.75
Hydrophobic surface: 402.151	Hydrophilic surface: 209.858

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00157885
ASINEX-ZINC00778208