MMsINC Database Search


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MMsINC code: MMs01235655

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H13F3N2O3S/c1-10(21)19-12-5-7-14(8-6-12)24(22,23)20-13-4-2-3-11(9-13)15(16,17)18/h2-9,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8711 kcal/mol

Physical Properties
Molecular Weight: 358.34 g/mol	logS: -4.31272	SlogP: 3.7761	Reactive groups: 0

Topological Properties
Globularity: 0.130233	Sterimol/B1: 3.70556	Sterimol/B2: 3.83319	Sterimol/B3: 4.1119
Sterimol/B4: 7.05059	Sterimol/L: 14.5839

Surface and Volume Properties
Accessible surface: 542.109	Positive charged surface: 242.022	Negative charged surface: 300.087	Volume: 284.25
Hydrophobic surface: 308.651	Hydrophilic surface: 233.458

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