MMsINC Database Search


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MMsINC code: MMs02610279

Type: Neutral
Formula: C₁₈H₁₄N₆S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(Nc2ncccn2)c1)C

InChI:

InChI=1/C18H14N6S/c1-12-22-15(9-17(23-12)24-18-20-5-3-6-21-18)13-8-14(11-19-10-13)16-4-2-7-25-16/h2-11H,1H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2638 kcal/mol

Physical Properties
Molecular Weight: 346.418 g/mol	logS: -4.90218	SlogP: 4.10912	Reactive groups: 0

Topological Properties
Globularity: 0.00216258	Sterimol/B1: 1.969	Sterimol/B2: 2.31063	Sterimol/B3: 2.51309
Sterimol/B4: 7.68372	Sterimol/L: 19.3934

Surface and Volume Properties
Accessible surface: 593.616	Positive charged surface: 372.313	Negative charged surface: 215.711	Volume: 319.25
Hydrophobic surface: 490.904	Hydrophilic surface: 102.712

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.