MMsINC Database Search


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

MMsINC code: MMs00126229

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H16N4OS/c1-10-5-6-12(8-11(10)2)18-14(21)9-22-16-19-13-4-3-7-17-15(13)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.097 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -6.35091	SlogP: 3.30554	Reactive groups: 0

Topological Properties
Globularity: 0.0114042	Sterimol/B1: 2.47188	Sterimol/B2: 2.92265	Sterimol/B3: 3.04874
Sterimol/B4: 4.89759	Sterimol/L: 19.4112

Surface and Volume Properties
Accessible surface: 572.575	Positive charged surface: 350.047	Negative charged surface: 222.528	Volume: 293.25
Hydrophobic surface: 417.231	Hydrophilic surface: 155.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.