MMsINC Database Search


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MMsINC code: MMs02284741

Type: Neutral
Formula: C₁₈H₁₂N₆S₃

SMILES:

S(c1ccncc1)c1nc(Sc2ccncc2)nc(Sc2ccncc2)n1

InChI:

InChI=1/C18H12N6S3/c1-7-19-8-2-13(1)25-16-22-17(26-14-3-9-20-10-4-14)24-18(23-16)27-15-5-11-21-12-6-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.799 kcal/mol

Physical Properties
Molecular Weight: 408.534 g/mol	logS: -7.01678	SlogP: 4.5102	Reactive groups: 0

Topological Properties
Globularity: 0.137664	Sterimol/B1: 3.10517	Sterimol/B2: 4.2525	Sterimol/B3: 5.96064
Sterimol/B4: 7.68505	Sterimol/L: 14.3024

Surface and Volume Properties
Accessible surface: 640.233	Positive charged surface: 412.755	Negative charged surface: 227.478	Volume: 353
Hydrophobic surface: 462.075	Hydrophilic surface: 178.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.