MMsINC Database Search


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MMsINC code: MMs02056423

Type: Neutral
Formula: C₁₂H₁₄FNO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(F)cc2)CC1

InChI:

InChI=1/C12H14FNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1434 kcal/mol

Physical Properties
Molecular Weight: 287.311 g/mol	logS: -2.36459	SlogP: 0.5078	Reactive groups: 0

Topological Properties
Globularity: 0.0401462	Sterimol/B1: 2.49475	Sterimol/B2: 2.9016	Sterimol/B3: 4.17418
Sterimol/B4: 5.08981	Sterimol/L: 16.2765

Surface and Volume Properties
Accessible surface: 495.114	Positive charged surface: 266.615	Negative charged surface: 228.498	Volume: 239.875
Hydrophobic surface: 365.501	Hydrophilic surface: 129.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.