MMsINC Database Search


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MMsINC code: MMs00266643

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄S

SMILES:

s1cccc1C(=O)N(C)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.252 kcal/mol

Physical Properties
Molecular Weight: 373.351 g/mol	logS: -4.31773	SlogP: 3.679	Reactive groups: 1

Topological Properties
Globularity: 0.0649702	Sterimol/B1: 2.26947	Sterimol/B2: 3.29774	Sterimol/B3: 4.85409
Sterimol/B4: 5.9285	Sterimol/L: 17.6503

Surface and Volume Properties
Accessible surface: 555.131	Positive charged surface: 281.948	Negative charged surface: 273.183	Volume: 298.25
Hydrophobic surface: 386.063	Hydrophilic surface: 169.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.