MMsINC Database Search


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MMsINC code: MMs00946131

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H16N4O2S/c1-23-14-5-4-13(10-15(14)24-2)20-17-16(12-6-9-25-11-12)21-18-19-7-3-8-22(17)18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.424 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -5.14437	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 0.244524	Sterimol/B1: 2.22598	Sterimol/B2: 4.96373	Sterimol/B3: 7.07649
Sterimol/B4: 7.76409	Sterimol/L: 13.1379

Surface and Volume Properties
Accessible surface: 590.911	Positive charged surface: 372.459	Negative charged surface: 215.276	Volume: 321.75
Hydrophobic surface: 479.224	Hydrophilic surface: 111.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.