MMsINC Database Search


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MMsINC code: MMs01627680

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1cc2c(cc1OC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.343 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.17503	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.173508	Sterimol/B1: 2.45134	Sterimol/B2: 4.1893	Sterimol/B3: 5.81571
Sterimol/B4: 8.84346	Sterimol/L: 16.9541

Surface and Volume Properties
Accessible surface: 646.569	Positive charged surface: 372.299	Negative charged surface: 264.29	Volume: 365.125
Hydrophobic surface: 558.514	Hydrophilic surface: 88.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.