MMsINC Database Search


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MMsINC code: MMs03272968

Type: Neutral
Formula: C₂₂H₁₈N₄OS

SMILES:

S=C(Nc1ccccc1)N=Nc1c2c(n(Cc3ccccc3)c1O)cccc2

InChI:

InChI=1/C22H18N4OS/c27-21-20(24-25-22(28)23-17-11-5-2-6-12-17)18-13-7-8-14-19(18)26(21)15-16-9-3-1-4-10-16/h1-14,27H,15H2,(H,23,28)/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.124 kcal/mol

Physical Properties
Molecular Weight: 386.479 g/mol	logS: -6.64229	SlogP: 6.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0422621	Sterimol/B1: 2.23514	Sterimol/B2: 2.79609	Sterimol/B3: 5.24313
Sterimol/B4: 9.69557	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 654.302	Positive charged surface: 339.563	Negative charged surface: 309.076	Volume: 363.75
Hydrophobic surface: 534.715	Hydrophilic surface: 119.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.