MMsINC Database Search


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MMsINC code: MMs01111632

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1C)C(O)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C16H14F3NO4S/c1-9-8-10(15(23,14(22)24-2)16(17,18)19)5-6-11(9)20-13(21)12-4-3-7-25-12/h3-8,23H,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.545 kcal/mol

Physical Properties
Molecular Weight: 373.351 g/mol	logS: -4.58419	SlogP: 3.96312	Reactive groups: 1

Topological Properties
Globularity: 0.0759722	Sterimol/B1: 2.24545	Sterimol/B2: 2.93397	Sterimol/B3: 5.22309
Sterimol/B4: 6.92011	Sterimol/L: 17.4922

Surface and Volume Properties
Accessible surface: 574.398	Positive charged surface: 274.628	Negative charged surface: 299.77	Volume: 301.875
Hydrophobic surface: 399.797	Hydrophilic surface: 174.601

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