MMsINC Database Search


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MMsINC code: MMs00525148

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2cccc(OC)c2OC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-26-18-7-5-6-15(20(18)27-2)14-22-16-9-11-17(12-10-16)28(24,25)23-19-8-3-4-13-21-19/h3-14H,1-2H3,(H,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9218 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.12534	SlogP: 3.6502	Reactive groups: 0

Topological Properties
Globularity: 0.0952688	Sterimol/B1: 2.80153	Sterimol/B2: 3.69682	Sterimol/B3: 5.37911
Sterimol/B4: 6.20417	Sterimol/L: 17.4667

Surface and Volume Properties
Accessible surface: 653.49	Positive charged surface: 424.986	Negative charged surface: 228.504	Volume: 359.375
Hydrophobic surface: 538.232	Hydrophilic surface: 115.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.