MMsINC Database Search


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

CHEMDIV-ZINC06943565

MMsINC code: MMs01067066

Type: Ionized
Formula: C₁₈H₂₄F₂N₃O₂S+

SMILES:

S1CC(N(C(=O)CC)C12CC[NH+](CC2)C)C(=O)Nc1cc(F)ccc1F

InChI:

InChI=1/C18H23F2N3O2S/c1-3-16(24)23-15(11-26-18(23)6-8-22(2)9-7-18)17(25)21-14-10-12(19)4-5-13(14)20/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.471 g/mol	logS: -4.0752	SlogP: 1.2621	Reactive groups: 0

Topological Properties
Globularity: 0.172821	Sterimol/B1: 2.22741	Sterimol/B2: 2.88809	Sterimol/B3: 6.66822
Sterimol/B4: 7.77535	Sterimol/L: 16.2998

Surface and Volume Properties
Accessible surface: 607.231	Positive charged surface: 404.373	Negative charged surface: 202.858	Volume: 347.875
Hydrophobic surface: 480.847	Hydrophilic surface: 126.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01067065
CHEMDIV-ZINC06943565