MMsINC Database Search


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MMsINC code: MMs03126319

Type: Neutral
Formula: C₁₃H₁₆FN₃O₂S₂

SMILES:

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

InChI:

InChI=1/C13H16FN3O2S2/c1-2-3-4-5-12-15-16-13(20-12)17-21(18,19)11-8-6-10(14)7-9-11/h6-9H,2-5H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.41628 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.01963	SlogP: 3.21067	Reactive groups: 0

Topological Properties
Globularity: 0.0409218	Sterimol/B1: 3.70733	Sterimol/B2: 3.71718	Sterimol/B3: 4.34086
Sterimol/B4: 5.16745	Sterimol/L: 17.56

Surface and Volume Properties
Accessible surface: 559.554	Positive charged surface: 301.449	Negative charged surface: 258.105	Volume: 279
Hydrophobic surface: 420.119	Hydrophilic surface: 139.435

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

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Ions/Tautomers related molecules: no related molecules available.