MMsINC Database Search


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MMsINC code: MMs01982681

Type: Neutral
Formula: C₁₈H₁₂F₃NO₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1Oc1ccccc1)C(F)(F)F

InChI:

InChI=1/C18H12F3NO2S/c19-18(20,21)12-8-9-15(24-13-5-2-1-3-6-13)14(11-12)22-17(23)16-7-4-10-25-16/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9223 kcal/mol

Physical Properties
Molecular Weight: 363.359 g/mol	logS: -6.0008	SlogP: 6.123	Reactive groups: 0

Topological Properties
Globularity: 0.0578863	Sterimol/B1: 3.09404	Sterimol/B2: 3.39814	Sterimol/B3: 3.49738
Sterimol/B4: 8.89354	Sterimol/L: 15.9759

Surface and Volume Properties
Accessible surface: 577.224	Positive charged surface: 234.629	Negative charged surface: 342.595	Volume: 300.25
Hydrophobic surface: 434.614	Hydrophilic surface: 142.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.