MMsINC Database Search


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MMsINC code: MMs01660587

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C20H18N4O4S/c1-28-18-7-5-17(6-8-18)24-29(26,27)19-4-2-3-16(13-19)20(25)23-22-14-15-9-11-21-12-10-15/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)=98.0207 kcal/mol

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

Topological Properties
Globularity: 0.0639642	Sterimol/B1: 2.45244	Sterimol/B2: 4.17914	Sterimol/B3: 4.60069
Sterimol/B4: 8.62491	Sterimol/L: 20.3483

Surface and Volume Properties
Accessible surface: 674.525	Positive charged surface: 424.777	Negative charged surface: 249.748	Volume: 366.125
Hydrophobic surface: 489.01	Hydrophilic surface: 185.515

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.