MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01566425

Type: Ionized
Formula: C₁₃H₉ClF₂N₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])c1c(F)cccc1F

InChI:

InChI=1/C13H9ClF2N3O4S2/c14-6-4-9-11(5-10(6)24(17,20)21)25(22,23)19-13(18-9)12-7(15)2-1-3-8(12)16/h1-5,13,18-19H,(H-,17,20,21)/q-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4208 kcal/mol

Physical Properties
Molecular Weight: 408.813 g/mol	logS: -4.39204	SlogP: 2.0879	Reactive groups: 0

Topological Properties
Globularity: 0.126982	Sterimol/B1: 2.93665	Sterimol/B2: 3.10835	Sterimol/B3: 4.70459
Sterimol/B4: 6.08824	Sterimol/L: 15.6295

Surface and Volume Properties
Accessible surface: 521.981	Positive charged surface: 182.649	Negative charged surface: 339.332	Volume: 289.125
Hydrophobic surface: 315.514	Hydrophilic surface: 206.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01566424
ENAMINE-ZINC04933087