MMsINC Database Search


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MMsINC code: MMs02098090

Type: Neutral
Formula: C₁₈H₁₈F₃NO₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(O)(C(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C18H18F3NO4S/c1-17(24,12-27(25,26)11-13-6-3-2-4-7-13)16(23)22-15-9-5-8-14(10-15)18(19,20)21/h2-10,24H,11-12H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.618 kcal/mol

Physical Properties
Molecular Weight: 401.405 g/mol	logS: -4.64726	SlogP: 3.5878	Reactive groups: 0

Topological Properties
Globularity: 0.0453498	Sterimol/B1: 2.27713	Sterimol/B2: 2.99526	Sterimol/B3: 5.2329
Sterimol/B4: 5.30549	Sterimol/L: 20.046

Surface and Volume Properties
Accessible surface: 620.746	Positive charged surface: 296.319	Negative charged surface: 324.427	Volume: 332.5
Hydrophobic surface: 402.93	Hydrophilic surface: 217.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.