MMsINC Database Search


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MMsINC code: MMs03173831

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2)c1cc(C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5634 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.33097	SlogP: 3.85452	Reactive groups: 0

Topological Properties
Globularity: 0.0826628	Sterimol/B1: 2.41626	Sterimol/B2: 3.5638	Sterimol/B3: 5.75908
Sterimol/B4: 7.54013	Sterimol/L: 17.6621

Surface and Volume Properties
Accessible surface: 634.878	Positive charged surface: 390.519	Negative charged surface: 244.359	Volume: 356.625
Hydrophobic surface: 460.824	Hydrophilic surface: 174.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.