MMsINC Database Search


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MMsINC code: MMs02100336

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅S

SMILES:

S(=O)(=O)(CC(O)(C(=O)Nc1ccc(cc1)C(F)(F)F)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H18F3NO5S/c1-17(24,11-28(25,26)15-9-7-14(27-2)8-10-15)16(23)22-13-5-3-12(4-6-13)18(19,20)21/h3-10,24H,11H2,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.274 kcal/mol

Physical Properties
Molecular Weight: 417.404 g/mol	logS: -4.7536	SlogP: 3.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0634156	Sterimol/B1: 2.18149	Sterimol/B2: 2.29434	Sterimol/B3: 5.83065
Sterimol/B4: 7.39916	Sterimol/L: 19.5277

Surface and Volume Properties
Accessible surface: 637.253	Positive charged surface: 316.272	Negative charged surface: 320.98	Volume: 342.375
Hydrophobic surface: 404.879	Hydrophilic surface: 232.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.