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MMsINC code: MMs00177789

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.41677 kcal/mol

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

Topological Properties
Globularity: 0.194329	Sterimol/B1: 2.86837	Sterimol/B2: 3.03021	Sterimol/B3: 5.46445
Sterimol/B4: 6.89407	Sterimol/L: 13.7166

Surface and Volume Properties
Accessible surface: 514.626	Positive charged surface: 238.84	Negative charged surface: 275.786	Volume: 283.5
Hydrophobic surface: 289.592	Hydrophilic surface: 225.034

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

MMs00177790
ASINEX-ZINC00814655