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MMsINC code: MMs01405339

Type: Ionized
Formula: C₁₃H₁₃ClN₃O₄S₂-

SMILES:

Clc1ncc(S(=O)(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C13H13ClN3O4S2/c14-13-6-5-12(9-16-13)23(20,21)17-8-7-10-1-3-11(4-2-10)22(15,18)19/h1-6,9,17H,7-8H2,(H-,15,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6529 kcal/mol

Physical Properties
Molecular Weight: 374.849 g/mol	logS: -3.09064	SlogP: 1.22757	Reactive groups: 0

Topological Properties
Globularity: 0.0992881	Sterimol/B1: 2.83033	Sterimol/B2: 3.44819	Sterimol/B3: 4.7407
Sterimol/B4: 7.13979	Sterimol/L: 16.0929

Surface and Volume Properties
Accessible surface: 578.894	Positive charged surface: 229.905	Negative charged surface: 348.989	Volume: 299.625
Hydrophobic surface: 363.148	Hydrophilic surface: 215.746

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

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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Parent related molecule:

MMs01405338
ENAMINE-ZINC03378377