MMsINC Database Search


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MMsINC code: MMs02794061

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2CC=C)cc1

InChI:

InChI=1/C20H19N3O4S2/c1-2-5-15-6-3-4-7-18(15)27-14-19(24)22-16-8-10-17(11-9-16)29(25,26)23-20-21-12-13-28-20/h2-4,6-13H,1,5,14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0619 kcal/mol

Physical Properties
Molecular Weight: 429.521 g/mol	logS: -5.72306	SlogP: 3.68987	Reactive groups: 0

Topological Properties
Globularity: 0.0282433	Sterimol/B1: 2.1422	Sterimol/B2: 2.77784	Sterimol/B3: 3.84761
Sterimol/B4: 8.45463	Sterimol/L: 19.6625

Surface and Volume Properties
Accessible surface: 692.997	Positive charged surface: 391.455	Negative charged surface: 301.542	Volume: 374.375
Hydrophobic surface: 485.492	Hydrophilic surface: 207.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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.