MMsINC Database Search


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MMsINC code: MMs00427165

Type: Neutral
Formula: C₁₂H₁₄FN₃O₃S₂

SMILES:

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

InChI:

InChI=1/C12H14FN3O3S2/c1-2-19-8-7-11-14-15-12(20-11)16-21(17,18)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5909 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.61661	SlogP: 2.05697	Reactive groups: 0

Topological Properties
Globularity: 0.0407864	Sterimol/B1: 3.50991	Sterimol/B2: 3.92253	Sterimol/B3: 4.12101
Sterimol/B4: 5.36769	Sterimol/L: 17.4795

Surface and Volume Properties
Accessible surface: 552.546	Positive charged surface: 301.798	Negative charged surface: 250.748	Volume: 271.875
Hydrophobic surface: 408.698	Hydrophilic surface: 143.848

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

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Ions/Tautomers related molecules: no related molecules available.