MMsINC Database Search


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MMsINC code: MMs00530896

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(O)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C16H14F3NO4S/c1-2-24-14(22)15(23,16(17,18)19)10-5-7-11(8-6-10)20-13(21)12-4-3-9-25-12/h3-9,23H,2H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.015 kcal/mol

Physical Properties
Molecular Weight: 373.351 g/mol	logS: -4.75093	SlogP: 4.0448	Reactive groups: 1

Topological Properties
Globularity: 0.0657422	Sterimol/B1: 2.62982	Sterimol/B2: 2.73014	Sterimol/B3: 5.14303
Sterimol/B4: 5.16439	Sterimol/L: 18.699

Surface and Volume Properties
Accessible surface: 585.457	Positive charged surface: 271.662	Negative charged surface: 313.794	Volume: 302.125
Hydrophobic surface: 381.333	Hydrophilic surface: 204.124

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.