MMsINC Database Search


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MMsINC code: MMs03210623

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(Nc2c3c(nc4ncccc24)cccc3)cc1)C

InChI:

InChI=1/C20H18N4O3S/c1-27-18-12-13(24-28(2,25)26)9-10-17(18)22-19-14-6-3-4-8-16(14)23-20-15(19)7-5-11-21-20/h3-12,24H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.556 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.78026	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.215467	Sterimol/B1: 2.56522	Sterimol/B2: 4.59557	Sterimol/B3: 7.63293
Sterimol/B4: 7.95078	Sterimol/L: 14.8426

Surface and Volume Properties
Accessible surface: 624.948	Positive charged surface: 385.517	Negative charged surface: 233.901	Volume: 351.25
Hydrophobic surface: 468.062	Hydrophilic surface: 156.886

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.