MMsINC Database Search


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MMsINC code: MMs02681281

Type: Neutral
Formula: C₁₆H₁₂F₃NO₂S

SMILES:

S1CC(=O)N(C1c1cc(ccc1)C(F)(F)F)c1ccc(O)cc1

InChI:

InChI=1/C16H12F3NO2S/c17-16(18,19)11-3-1-2-10(8-11)15-20(14(22)9-23-15)12-4-6-13(21)7-5-12/h1-8,15,21H,9H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9005 kcal/mol

Physical Properties
Molecular Weight: 339.337 g/mol	logS: -4.96493	SlogP: 4.5966	Reactive groups: 0

Topological Properties
Globularity: 0.22831	Sterimol/B1: 2.41209	Sterimol/B2: 4.73493	Sterimol/B3: 5.69423
Sterimol/B4: 6.65243	Sterimol/L: 12.347

Surface and Volume Properties
Accessible surface: 514.465	Positive charged surface: 234.671	Negative charged surface: 279.794	Volume: 276.625
Hydrophobic surface: 283.717	Hydrophilic surface: 230.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.