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MMsINC code: MMs00861308

Type: Ionized
Formula: C₁₇H₁₂Cl₂N₃O₄S-

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C17H13Cl2N3O4S/c1-9-14(16(22-26-9)15-12(18)3-2-4-13(15)19)17(23)21-10-5-7-11(8-6-10)27(20,24)25/h2-8H,1H3,(H3,20,21,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.26 kcal/mol

Physical Properties
Molecular Weight: 425.272 g/mol	logS: -6.42937	SlogP: 4.18072	Reactive groups: 0

Topological Properties
Globularity: 0.112044	Sterimol/B1: 1.969	Sterimol/B2: 4.48257	Sterimol/B3: 5.05014
Sterimol/B4: 10.223	Sterimol/L: 14.9278

Surface and Volume Properties
Accessible surface: 602.23	Positive charged surface: 211.205	Negative charged surface: 391.025	Volume: 339.625
Hydrophobic surface: 454.575	Hydrophilic surface: 147.655

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:

MMs00861307
CHEMDIV-ZINC00997869