MMsINC Database Search


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MMsINC code: MMs01717588

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H16F3NO3S/c1-25(23,24)15-8-4-13(5-9-15)16(22)21-11-10-12-2-6-14(7-3-12)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4663 kcal/mol

Physical Properties
Molecular Weight: 371.379 g/mol	logS: -4.55762	SlogP: 3.39287	Reactive groups: 0

Topological Properties
Globularity: 0.0390908	Sterimol/B1: 2.39941	Sterimol/B2: 2.60904	Sterimol/B3: 4.60094
Sterimol/B4: 5.00959	Sterimol/L: 19.9571

Surface and Volume Properties
Accessible surface: 597.453	Positive charged surface: 263.895	Negative charged surface: 333.558	Volume: 310.5
Hydrophobic surface: 384.482	Hydrophilic surface: 212.971

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.