MMsINC Database Search


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MMsINC code: MMs02713737

Type: Neutral
Formula: C₁₅H₁₂F₃NO₃S

SMILES:

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

InChI:

InChI=1/C15H12F3NO3S/c16-15(17,18)11-5-4-6-12(9-11)19-14(20)10-23(21,22)13-7-2-1-3-8-13/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7183 kcal/mol

Physical Properties
Molecular Weight: 343.325 g/mol	logS: -4.57855	SlogP: 3.4293	Reactive groups: 0

Topological Properties
Globularity: 0.0408742	Sterimol/B1: 3.0159	Sterimol/B2: 3.33532	Sterimol/B3: 4.22386
Sterimol/B4: 4.99078	Sterimol/L: 17.5691

Surface and Volume Properties
Accessible surface: 541.791	Positive charged surface: 228.955	Negative charged surface: 312.836	Volume: 273.375
Hydrophobic surface: 341.815	Hydrophilic surface: 199.976

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.