MMsINC Database Search


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MMsINC code: MMs00445235

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H20N2O4S2/c1-3-26-16-10-8-15(9-11-16)22-28(24,25)17-12-19(27-13-17)20(23)21-18-7-5-4-6-14(18)2/h4-13,22H,3H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1746 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.36144	SlogP: 4.50832	Reactive groups: 0

Topological Properties
Globularity: 0.066898	Sterimol/B1: 2.14408	Sterimol/B2: 3.99984	Sterimol/B3: 4.36566
Sterimol/B4: 11.5386	Sterimol/L: 15.1549

Surface and Volume Properties
Accessible surface: 672.971	Positive charged surface: 359.575	Negative charged surface: 313.396	Volume: 370.5
Hydrophobic surface: 527.91	Hydrophilic surface: 145.061

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.