MMsINC Database Search


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

MMsINC code: MMs01568924

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H22N4O3S/c1-9(2)13(14(22)20-16(18)24)25-17-19-12-8-6-5-7-11(12)15(23)21(17)10(3)4/h5-10,13H,1-4H3,(H3,18,20,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6983 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -5.02556	SlogP: 2.491	Reactive groups: 0

Topological Properties
Globularity: 0.164868	Sterimol/B1: 3.36682	Sterimol/B2: 4.02591	Sterimol/B3: 5.12026
Sterimol/B4: 7.59412	Sterimol/L: 12.6691

Surface and Volume Properties
Accessible surface: 589.093	Positive charged surface: 366.365	Negative charged surface: 222.728	Volume: 334.75
Hydrophobic surface: 354.284	Hydrophilic surface: 234.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.