MMsINC Database Search


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MMsINC code: MMs02024449

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

s1cc(nc1-c1ccccc1)CCNS(=O)(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C19H20N2O4S2/c1-24-16-8-9-17(25-2)18(12-16)27(22,23)20-11-10-15-13-26-19(21-15)14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6109 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -4.8612	SlogP: 3.34827	Reactive groups: 0

Topological Properties
Globularity: 0.0691963	Sterimol/B1: 2.628	Sterimol/B2: 3.15917	Sterimol/B3: 5.07033
Sterimol/B4: 8.40626	Sterimol/L: 16.7873

Surface and Volume Properties
Accessible surface: 636.628	Positive charged surface: 371.113	Negative charged surface: 265.515	Volume: 360.875
Hydrophobic surface: 533.401	Hydrophilic surface: 103.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.