MMsINC Database Search


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MMsINC code: MMs00112168

Type: Neutral
Formula: C₁₄H₁₃FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1ccc(F)cc1

InChI:

InChI=1/C14H13FN2O3S/c1-10(18)16-12-4-6-13(7-5-12)17-21(19,20)14-8-2-11(15)3-9-14/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5714 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.55115	SlogP: 2.5849	Reactive groups: 0

Topological Properties
Globularity: 0.125284	Sterimol/B1: 3.57256	Sterimol/B2: 3.97777	Sterimol/B3: 4.278
Sterimol/B4: 5.42985	Sterimol/L: 14.3276

Surface and Volume Properties
Accessible surface: 508.828	Positive charged surface: 265.284	Negative charged surface: 243.544	Volume: 261.375
Hydrophobic surface: 376.024	Hydrophilic surface: 132.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.