MMsINC Database Search


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

MMsINC code: MMs01350900

Type: Neutral
Formula: C₁₇H₁₇ClN₄S

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3sccc23)c(cc1)C

InChI:

InChI=1/C17H17ClN4S/c1-12-2-3-13(18)10-15(12)21-5-7-22(8-6-21)16-14-4-9-23-17(14)20-11-19-16/h2-4,9-11H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.144 kcal/mol

Physical Properties
Molecular Weight: 344.87 g/mol	logS: -5.55669	SlogP: 3.97972	Reactive groups: 0

Topological Properties
Globularity: 0.105247	Sterimol/B1: 2.44664	Sterimol/B2: 3.06009	Sterimol/B3: 5.9883
Sterimol/B4: 6.45315	Sterimol/L: 16.1202

Surface and Volume Properties
Accessible surface: 556.871	Positive charged surface: 309.294	Negative charged surface: 243.412	Volume: 312.75
Hydrophobic surface: 466.265	Hydrophilic surface: 90.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.