MMsINC Database Search


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MMsINC code: MMs02960315

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C16H14F3NO3S/c17-16(18,19)12-5-4-6-13(11-12)20-15(21)9-10-24(22,23)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.934 kcal/mol

Physical Properties
Molecular Weight: 357.352 g/mol	logS: -4.46047	SlogP: 3.8194	Reactive groups: 0

Topological Properties
Globularity: 0.0513765	Sterimol/B1: 3.45258	Sterimol/B2: 3.51379	Sterimol/B3: 4.39085
Sterimol/B4: 5.48881	Sterimol/L: 18.1338

Surface and Volume Properties
Accessible surface: 572.846	Positive charged surface: 250.224	Negative charged surface: 322.622	Volume: 292.375
Hydrophobic surface: 370.341	Hydrophilic surface: 202.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.