MMsINC Database Search


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MMsINC code: MMs01660586

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C20H18N4O4S/c1-28-18-9-7-17(8-10-18)24-29(26,27)19-6-2-5-16(12-19)20(25)23-22-14-15-4-3-11-21-13-15/h2-14,24H,1H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.131 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -3.99223	SlogP: 2.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0612019	Sterimol/B1: 2.468	Sterimol/B2: 4.24872	Sterimol/B3: 4.50584
Sterimol/B4: 8.70953	Sterimol/L: 20.8034

Surface and Volume Properties
Accessible surface: 673.792	Positive charged surface: 422.318	Negative charged surface: 251.474	Volume: 364.75
Hydrophobic surface: 488.743	Hydrophilic surface: 185.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.