MMsINC Database Search


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

MMsINC code: MMs01855945

Type: Ionized
Formula: C₁₄H₁₈FN₂O₃S-

SMILES:

S(CCC(NC(=O)NCCc1ccccc1F)C(=O)[O-])C

InChI:

InChI=1/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4592 kcal/mol

Physical Properties
Molecular Weight: 313.373 g/mol	logS: -3.17862	SlogP: 0.53897	Reactive groups: 1

Topological Properties
Globularity: 0.0745328	Sterimol/B1: 2.46778	Sterimol/B2: 3.32703	Sterimol/B3: 3.96173
Sterimol/B4: 8.91258	Sterimol/L: 16.2124

Surface and Volume Properties
Accessible surface: 563.079	Positive charged surface: 313.121	Negative charged surface: 249.958	Volume: 287.375
Hydrophobic surface: 383.26	Hydrophilic surface: 179.819

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

Parent related molecule:

MMs01855944
IBS-ZINC02413271