MMsINC Database Search


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

MMsINC code: MMs00444033

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCN(CC2)c2ncccc2)cc1C(=O)NCC

InChI:

InChI=1/C17H22N4O3S2/c1-3-18-17(22)14-12-15(13(2)25-14)26(23,24)21-10-8-20(9-11-21)16-6-4-5-7-19-16/h4-7,12H,3,8-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.254 kcal/mol

Physical Properties
Molecular Weight: 394.52 g/mol	logS: -2.81555	SlogP: 1.71212	Reactive groups: 0

Topological Properties
Globularity: 0.136035	Sterimol/B1: 3.72098	Sterimol/B2: 4.39005	Sterimol/B3: 4.39611
Sterimol/B4: 8.21709	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 622.018	Positive charged surface: 389.959	Negative charged surface: 232.059	Volume: 349.875
Hydrophobic surface: 476.611	Hydrophilic surface: 145.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.