MMsINC Database Search


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MMsINC code: MMs02777210

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)C)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6284 kcal/mol

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

Topological Properties
Globularity: 0.131704	Sterimol/B1: 2.69366	Sterimol/B2: 3.69786	Sterimol/B3: 5.07986
Sterimol/B4: 6.27035	Sterimol/L: 14.9451

Surface and Volume Properties
Accessible surface: 536.351	Positive charged surface: 238.902	Negative charged surface: 297.45	Volume: 286.75
Hydrophobic surface: 362.394	Hydrophilic surface: 173.957

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.