MMsINC Database Search


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

MMsINC code: MMs02883793

Type: Neutral
Formula: C₁₁H₁₂FN₃O₃S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(F)cc1)COCC

InChI:

InChI=1/C11H12FN3O3S2/c1-2-18-7-10-13-14-11(19-10)15-20(16,17)9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4022 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.55514	SlogP: 2.2809	Reactive groups: 0

Topological Properties
Globularity: 0.0532657	Sterimol/B1: 3.2335	Sterimol/B2: 4.1687	Sterimol/B3: 4.69107
Sterimol/B4: 4.79259	Sterimol/L: 16.2402

Surface and Volume Properties
Accessible surface: 527.187	Positive charged surface: 271.056	Negative charged surface: 256.131	Volume: 256
Hydrophobic surface: 371.165	Hydrophilic surface: 156.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.