MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00408675

Type: Tautomer
Formula: C₁₈H₁₄N₄S

SMILES:

S1c2cc(ccc2NC1N)-c1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C18H14N4S/c19-18-22-13-6-5-12(9-16(13)23-18)17-20-14-7-10-3-1-2-4-11(10)8-15(14)21-17/h1-9,18,22H,19H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3764 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -6.46267	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.00518581	Sterimol/B1: 2.7833	Sterimol/B2: 2.80937	Sterimol/B3: 3.83057
Sterimol/B4: 4.53498	Sterimol/L: 18.5927

Surface and Volume Properties
Accessible surface: 560.533	Positive charged surface: 309.999	Negative charged surface: 239.462	Volume: 294.625
Hydrophobic surface: 394.192	Hydrophilic surface: 166.341

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00408674
ASINEX-ZINC04944086