MMsINC Database Search


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MMsINC code: MMs02716036

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S₂

SMILES:

s1cc(nc1C)-c1cc(NS(=O)(=O)c2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C18H18N2O4S2/c1-12-19-16(11-25-12)13-5-4-6-14(9-13)20-26(21,22)15-7-8-17(23-2)18(10-15)24-3/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1728 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -4.40458	SlogP: 3.93652	Reactive groups: 0

Topological Properties
Globularity: 0.261929	Sterimol/B1: 2.27386	Sterimol/B2: 5.18568	Sterimol/B3: 5.55738
Sterimol/B4: 8.7298	Sterimol/L: 14.2322

Surface and Volume Properties
Accessible surface: 616.679	Positive charged surface: 374.732	Negative charged surface: 241.947	Volume: 344.5
Hydrophobic surface: 512.704	Hydrophilic surface: 103.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.