MMsINC Database Search


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MMsINC code: MMs02135618

Type: Neutral
Formula: C₁₄H₁₂F₃NO₂S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C14H12F3NO2S/c1-10-2-4-11(5-3-10)9-21(19,20)13-7-6-12(8-18-13)14(15,16)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0357 kcal/mol

Physical Properties
Molecular Weight: 315.315 g/mol	logS: -3.87706	SlogP: 3.96062	Reactive groups: 0

Topological Properties
Globularity: 0.028097	Sterimol/B1: 2.84264	Sterimol/B2: 3.36382	Sterimol/B3: 3.60246
Sterimol/B4: 3.68385	Sterimol/L: 16.6184

Surface and Volume Properties
Accessible surface: 512.328	Positive charged surface: 233.094	Negative charged surface: 279.234	Volume: 258.875
Hydrophobic surface: 344.07	Hydrophilic surface: 168.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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.