MMsINC Database Search


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

MMsINC code: MMs01053237

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)Nc1ccccc1CC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C18H20N4OS/c1-3-12-8-5-6-9-13(12)20-17(23)15(4-2)24-18-21-14-10-7-11-19-16(14)22-18/h5-11,15H,3-4H2,1-2H3,(H,20,23)(H,19,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1067 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -6.60774	SlogP: 4.02967	Reactive groups: 0

Topological Properties
Globularity: 0.161964	Sterimol/B1: 2.18206	Sterimol/B2: 4.80824	Sterimol/B3: 6.34409
Sterimol/B4: 7.64	Sterimol/L: 14.3158

Surface and Volume Properties
Accessible surface: 604.587	Positive charged surface: 369.494	Negative charged surface: 235.093	Volume: 326.875
Hydrophobic surface: 454.431	Hydrophilic surface: 150.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.