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MMsINC code: MMs00177791

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1ccccc1

InChI:

InChI=1/C13H12ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)8-4-2-1-3-5-8/h1-7,13,16-17H,(H2,15,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.60499 kcal/mol

Physical Properties
Molecular Weight: 373.841 g/mol	logS: -3.77769	SlogP: 1.4855	Reactive groups: 0

Topological Properties
Globularity: 0.230719	Sterimol/B1: 2.43258	Sterimol/B2: 3.33658	Sterimol/B3: 4.99443
Sterimol/B4: 7.28746	Sterimol/L: 12.9666

Surface and Volume Properties
Accessible surface: 513.621	Positive charged surface: 238.529	Negative charged surface: 275.092	Volume: 282.125
Hydrophobic surface: 290.788	Hydrophilic surface: 222.833

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

MMs00177792
ASINEX-ZINC00814657