MMsINC Database Search


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MMsINC code: MMs01235038

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H20N2O5S2/c23-28(24,20-8-5-16-3-1-2-4-17(16)15-20)21-18-6-9-19(10-7-18)29(25,26)22-11-13-27-14-12-22/h1-10,15,21H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7573 kcal/mol

Physical Properties
Molecular Weight: 432.521 g/mol	logS: -5.12964	SlogP: 2.6615	Reactive groups: 0

Topological Properties
Globularity: 0.0954438	Sterimol/B1: 2.42579	Sterimol/B2: 3.79331	Sterimol/B3: 4.03118
Sterimol/B4: 8.99887	Sterimol/L: 16.4189

Surface and Volume Properties
Accessible surface: 651.031	Positive charged surface: 377.136	Negative charged surface: 266.414	Volume: 371.75
Hydrophobic surface: 499.251	Hydrophilic surface: 151.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.