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MMsINC code: MMs01317143

Type: Neutral
Formula: C₁₃H₁₀Cl₃N₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C13H10Cl3N3O4S2/c14-7-2-1-6(3-8(7)15)13-18-10-4-9(16)11(24(17,20)21)5-12(10)25(22,23)19-13/h1-5,13,18-19H,(H2,17,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.77921 kcal/mol

Physical Properties
Molecular Weight: 442.731 g/mol	logS: -5.24627	SlogP: 2.7923	Reactive groups: 0

Topological Properties
Globularity: 0.238258	Sterimol/B1: 3.13785	Sterimol/B2: 4.98834	Sterimol/B3: 5.7321
Sterimol/B4: 5.82091	Sterimol/L: 13.8942

Surface and Volume Properties
Accessible surface: 558.846	Positive charged surface: 201.875	Negative charged surface: 356.97	Volume: 313.75
Hydrophobic surface: 335.215	Hydrophilic surface: 223.631

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

MMs01317144
ENAMINE-ZINC03227519