MMsINC Database Search


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MMsINC code: MMs02521816

Type: Neutral
Formula: C₁₃H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C13H22N2O4S2/c1-4-10-15(11-5-2)21(18,19)13-8-6-12(7-9-13)14-20(3,16)17/h6-9,14H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.221 kcal/mol

Physical Properties
Molecular Weight: 334.461 g/mol	logS: -2.19438	SlogP: 1.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0898208	Sterimol/B1: 1.9783	Sterimol/B2: 2.78405	Sterimol/B3: 5.11474
Sterimol/B4: 8.36668	Sterimol/L: 15.6007

Surface and Volume Properties
Accessible surface: 560.619	Positive charged surface: 332.305	Negative charged surface: 228.314	Volume: 300.875
Hydrophobic surface: 371.194	Hydrophilic surface: 189.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.