MMsINC Database Search


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MMsINC code: MMs03175040

Type: Ionized
Formula: C₂₀H₁₅ClN₃O₃S-

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(S(=O)([O-])=[NH])cc3)c2cc1

InChI:

InChI=1/C20H15ClN3O3S/c1-27-14-5-9-18-17(11-14)20(16-8-2-12(21)10-19(16)24-18)23-13-3-6-15(7-4-13)28(22,25)26/h2-11H,1H3,(H2-,22,23,24,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6939 kcal/mol

Physical Properties
Molecular Weight: 412.877 g/mol	logS: -6.47609	SlogP: 4.7652	Reactive groups: 0

Topological Properties
Globularity: 0.119821	Sterimol/B1: 2.39367	Sterimol/B2: 3.97769	Sterimol/B3: 4.13405
Sterimol/B4: 13.3262	Sterimol/L: 14.6404

Surface and Volume Properties
Accessible surface: 639.47	Positive charged surface: 307.391	Negative charged surface: 326.264	Volume: 353.25
Hydrophobic surface: 485.425	Hydrophilic surface: 154.045

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: 1

search links for this molecule:

Parent related molecule:

MMs03175039
PUBCHEM-ZINC04821507