MMsINC Database Search


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MMsINC code: MMs00960079

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)NC(C(=O)NCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O4S2/c1-26-17-11-9-15(10-12-17)14-21-20(23)19(16-6-3-2-4-7-16)22-28(24,25)18-8-5-13-27-18/h2-13,19,22H,14H2,1H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4386 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.94662	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.118318	Sterimol/B1: 3.24114	Sterimol/B2: 4.98344	Sterimol/B3: 5.32532
Sterimol/B4: 8.33954	Sterimol/L: 16.9574

Surface and Volume Properties
Accessible surface: 684.625	Positive charged surface: 371.209	Negative charged surface: 313.415	Volume: 372
Hydrophobic surface: 568.97	Hydrophilic surface: 115.655

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.