MMsINC Database Search


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MMsINC code: MMs00281917

Type: Neutral
Formula: C₁₅H₁₄FNO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C15H14FNO4S/c1-11-6-8-12(9-7-11)22(20,21)17(10-15(18)19)14-5-3-2-4-13(14)16/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2709 kcal/mol

Physical Properties
Molecular Weight: 323.344 g/mol	logS: -3.88704	SlogP: 2.41402	Reactive groups: 0

Topological Properties
Globularity: 0.0916893	Sterimol/B1: 2.7832	Sterimol/B2: 4.7094	Sterimol/B3: 4.98557
Sterimol/B4: 5.80323	Sterimol/L: 13.7236

Surface and Volume Properties
Accessible surface: 507.833	Positive charged surface: 266.034	Negative charged surface: 241.799	Volume: 275.625
Hydrophobic surface: 369.851	Hydrophilic surface: 137.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00281918
ASINEX-ZINC02954892