MMsINC Database Search


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MMsINC code: MMs02760221

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄S

SMILES:

S(=O)(=O)(CCOC(=O)c1ccc(cc1)C)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C16H14F3NO4S/c1-11-2-4-12(5-3-11)15(21)24-8-9-25(22,23)14-7-6-13(10-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7198 kcal/mol

Physical Properties
Molecular Weight: 373.351 g/mol	logS: -4.28523	SlogP: 3.35102	Reactive groups: 0

Topological Properties
Globularity: 0.0298449	Sterimol/B1: 2.44199	Sterimol/B2: 3.4909	Sterimol/B3: 3.74595
Sterimol/B4: 6.25763	Sterimol/L: 19.5156

Surface and Volume Properties
Accessible surface: 601.213	Positive charged surface: 281.591	Negative charged surface: 319.623	Volume: 300.75
Hydrophobic surface: 387.292	Hydrophilic surface: 213.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.