MMsINC Database Search


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MMsINC code: MMs02723775

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C18H17F3N2O3S/c1-3-11-23(27(2,25)26)16-9-7-13(8-10-16)17(24)22-15-6-4-5-14(12-15)18(19,20)21/h3-10,12H,1,11H2,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6075 kcal/mol

Physical Properties
Molecular Weight: 398.405 g/mol	logS: -4.82121	SlogP: 4.2212	Reactive groups: 0

Topological Properties
Globularity: 0.0480441	Sterimol/B1: 2.19071	Sterimol/B2: 3.69252	Sterimol/B3: 4.42177
Sterimol/B4: 8.12083	Sterimol/L: 17.6428

Surface and Volume Properties
Accessible surface: 618.199	Positive charged surface: 270.593	Negative charged surface: 347.605	Volume: 335.375
Hydrophobic surface: 370.716	Hydrophilic surface: 247.483

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.