MMsINC Database Search


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MMsINC code: MMs01389386

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₄S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C13H13ClN2O4S2/c1-21(17,18)15-10-6-8-11(9-7-10)22(19,20)16-13-5-3-2-4-12(13)14/h2-9,15-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5325 kcal/mol

Physical Properties
Molecular Weight: 360.842 g/mol	logS: -3.61899	SlogP: 2.5123	Reactive groups: 0

Topological Properties
Globularity: 0.142071	Sterimol/B1: 3.45903	Sterimol/B2: 4.57672	Sterimol/B3: 5.19477
Sterimol/B4: 5.4751	Sterimol/L: 13.5102

Surface and Volume Properties
Accessible surface: 531.15	Positive charged surface: 227.731	Negative charged surface: 303.419	Volume: 285.375
Hydrophobic surface: 364.336	Hydrophilic surface: 166.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.