MMsINC Database Search


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MMsINC code: MMs02913247

Type: Neutral
Formula: C₁₃H₁₆FN₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(F)cc1)C(CC)CC

InChI:

InChI=1/C13H16FN3O2S2/c1-3-9(4-2)12-15-16-13(20-12)17-21(18,19)11-7-5-10(14)6-8-11/h5-9H,3-4H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3112 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.70618	SlogP: 3.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0797103	Sterimol/B1: 2.73694	Sterimol/B2: 3.15751	Sterimol/B3: 4.02853
Sterimol/B4: 6.90076	Sterimol/L: 13.7509

Surface and Volume Properties
Accessible surface: 537.271	Positive charged surface: 276.188	Negative charged surface: 261.083	Volume: 281
Hydrophobic surface: 385.48	Hydrophilic surface: 151.791

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.