MMsINC Database Search


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MMsINC code: MMs02151470

Type: Neutral
Formula: C₁₈H₁₈F₃NO₂S

SMILES:

S(C(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H18F3NO2S/c1-17(2,3)13-5-7-14(8-6-13)25-16(23)12-4-9-15(22-10-12)24-11-18(19,20)21/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0491 kcal/mol

Physical Properties
Molecular Weight: 369.407 g/mol	logS: -6.76756	SlogP: 5.6726	Reactive groups: 0

Topological Properties
Globularity: 0.039271	Sterimol/B1: 2.62224	Sterimol/B2: 2.73011	Sterimol/B3: 4.60835
Sterimol/B4: 5.01308	Sterimol/L: 19.8215

Surface and Volume Properties
Accessible surface: 622.868	Positive charged surface: 322.804	Negative charged surface: 300.064	Volume: 326.75
Hydrophobic surface: 381.571	Hydrophilic surface: 241.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.