MMsINC Database Search


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MMsINC code: MMs01350349

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C20H18N4O4S/c1-28-18-10-8-16(9-11-18)24-29(26,27)19-7-4-5-15(13-19)20(25)23-22-14-17-6-2-3-12-21-17/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)=111.32 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.14515	SlogP: 2.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0617788	Sterimol/B1: 2.46231	Sterimol/B2: 4.20116	Sterimol/B3: 4.58413
Sterimol/B4: 8.68679	Sterimol/L: 20.8288

Surface and Volume Properties
Accessible surface: 679.202	Positive charged surface: 409.7	Negative charged surface: 269.502	Volume: 363.625
Hydrophobic surface: 487.84	Hydrophilic surface: 191.362

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.