MMsINC Database Search


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MMsINC code: MMs00960082

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)NC(C(=O)Nc1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O4S2/c1-2-26-17-12-10-16(11-13-17)21-20(23)19(15-7-4-3-5-8-15)22-28(24,25)18-9-6-14-27-18/h3-14,19,22H,2H2,1H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0351 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.32979	SlogP: 3.9006	Reactive groups: 0

Topological Properties
Globularity: 0.067323	Sterimol/B1: 4.10154	Sterimol/B2: 4.36134	Sterimol/B3: 5.3007
Sterimol/B4: 5.47116	Sterimol/L: 19.5987

Surface and Volume Properties
Accessible surface: 657.489	Positive charged surface: 364.805	Negative charged surface: 292.685	Volume: 372.75
Hydrophobic surface: 518.761	Hydrophilic surface: 138.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.