MMsINC Database Search


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MMsINC code: MMs00771477

Type: Tautomer
Formula: C₁₈H₂₂N₄S

SMILES:

S=C(Nc1cc(ccc1C)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4S/c1-14-6-7-15(2)16(13-14)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.623 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -4.33388	SlogP: 3.21744	Reactive groups: 0

Topological Properties
Globularity: 0.0570498	Sterimol/B1: 2.00062	Sterimol/B2: 2.42943	Sterimol/B3: 5.04778
Sterimol/B4: 7.55471	Sterimol/L: 17.4224

Surface and Volume Properties
Accessible surface: 583.222	Positive charged surface: 392.425	Negative charged surface: 190.797	Volume: 324.25
Hydrophobic surface: 512.404	Hydrophilic surface: 70.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00771476
CHEMBRIDGE-ZINC04551595