MMsINC Database Search


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MMsINC code: MMs01652678

Type: Neutral
Formula: C₁₈H₁₂N₄S

SMILES:

s1c2c(nc1-n1ncc3cc4c(nc13)c(ccc4)C)cccc2

InChI:

InChI=1/C18H12N4S/c1-11-5-4-6-12-9-13-10-19-22(17(13)21-16(11)12)18-20-14-7-2-3-8-15(14)23-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.887 kcal/mol

Physical Properties
Molecular Weight: 316.388 g/mol	logS: -6.65839	SlogP: 4.49182	Reactive groups: 0

Topological Properties
Globularity: 0.00291833	Sterimol/B1: 2.194	Sterimol/B2: 2.33651	Sterimol/B3: 2.5122
Sterimol/B4: 8.77781	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 531.42	Positive charged surface: 301.62	Negative charged surface: 218.793	Volume: 293
Hydrophobic surface: 473.542	Hydrophilic surface: 57.878

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.