MMsINC Database Search


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MMsINC code: MMs02154530

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H20N2O4S2/c1-15-7-6-8-16(2)20(15)22-28(25,26)19-13-11-17(12-14-19)21-27(23,24)18-9-4-3-5-10-18/h3-14,21-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.042 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.0295	SlogP: 3.90504	Reactive groups: 0

Topological Properties
Globularity: 0.130892	Sterimol/B1: 2.54536	Sterimol/B2: 2.99065	Sterimol/B3: 5.77365
Sterimol/B4: 6.57925	Sterimol/L: 15.641

Surface and Volume Properties
Accessible surface: 621.776	Positive charged surface: 328.21	Negative charged surface: 293.567	Volume: 367.75
Hydrophobic surface: 476.771	Hydrophilic surface: 145.005

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.