MMsINC Database Search


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

MMsINC code: MMs02166376

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

s1c2c(ncnc2N\N=C\c2ccc(OC)cc2)cc1C(C)(C)C

InChI:

InChI=1/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-11H,1-4H3,(H,19,20,22)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6891 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.65934	SlogP: 4.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0169267	Sterimol/B1: 2.3752	Sterimol/B2: 4.61215	Sterimol/B3: 4.87403
Sterimol/B4: 5.49042	Sterimol/L: 20.1305

Surface and Volume Properties
Accessible surface: 625.066	Positive charged surface: 427.473	Negative charged surface: 197.593	Volume: 331.375
Hydrophobic surface: 443.954	Hydrophilic surface: 181.112

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.