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MMsINC code: MMs01528824

Type: Ionized
Formula: C₁₇H₁₂Cl₂N₃O₂S-

SMILES:

Clc1cc(Cl)ccc1-c1nnc(SCC(=O)[O-])n1-c1ccccc1C

InChI:

InChI=1/C17H13Cl2N3O2S/c1-10-4-2-3-5-14(10)22-16(12-7-6-11(18)8-13(12)19)20-21-17(22)25-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2157 kcal/mol

Physical Properties
Molecular Weight: 393.274 g/mol	logS: -7.89539	SlogP: 3.39152	Reactive groups: 0

Topological Properties
Globularity: 0.253639	Sterimol/B1: 2.29732	Sterimol/B2: 5.04763	Sterimol/B3: 5.59255
Sterimol/B4: 6.68276	Sterimol/L: 14.8567

Surface and Volume Properties
Accessible surface: 564.128	Positive charged surface: 201.402	Negative charged surface: 362.726	Volume: 332.25
Hydrophobic surface: 421.672	Hydrophilic surface: 142.456

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01528823
ENAMINE-ZINC03887655