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MMsINC code: MMs01566424

Type: Neutral
Formula: C₁₃H₁₀ClF₂N₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1c(F)cccc1F

InChI:

InChI=1/C13H10ClF2N3O4S2/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,(H2,17,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2595 kcal/mol

Physical Properties
Molecular Weight: 409.821 g/mol	logS: -4.36765	SlogP: 1.7637	Reactive groups: 0

Topological Properties
Globularity: 0.196547	Sterimol/B1: 2.77706	Sterimol/B2: 3.07442	Sterimol/B3: 5.53948
Sterimol/B4: 6.88153	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 517.259	Positive charged surface: 226.267	Negative charged surface: 290.993	Volume: 290.875
Hydrophobic surface: 295.944	Hydrophilic surface: 221.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01566425
ENAMINE-ZINC04933087