MMsINC Database Search


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

MMsINC code: MMs00985158

Type: Ionized
Formula: C₁₈H₂₆N₃O₃S+

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H25N3O3S/c1-13-6-5-7-15(10-13)18-20-16(14(2)24-18)11-25(23)12-17(22)19-8-9-21(3)4/h5-7,10H,8-9,11-12H2,1-4H3,(H,19,22)/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5304 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -4.10558	SlogP: 0.73424	Reactive groups: 0

Topological Properties
Globularity: 0.0444601	Sterimol/B1: 2.75644	Sterimol/B2: 4.46704	Sterimol/B3: 5.20704
Sterimol/B4: 5.68112	Sterimol/L: 21.5764

Surface and Volume Properties
Accessible surface: 687.41	Positive charged surface: 510.853	Negative charged surface: 176.558	Volume: 356.875
Hydrophobic surface: 540.095	Hydrophilic surface: 147.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00985157
CHEMDIV-ZINC05057934