MMsINC Database Search


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MMsINC code: MMs02760437

Type: Neutral
Formula: C₁₅H₁₄F₃NO₂S₂

SMILES:

S(=O)(=O)(CCSc1ncc(cc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C15H14F3NO2S2/c1-11-2-5-13(6-3-11)23(20,21)9-8-22-14-7-4-12(10-19-14)15(16,17)18/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4969 kcal/mol

Physical Properties
Molecular Weight: 361.408 g/mol	logS: -4.9249	SlogP: 4.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0364451	Sterimol/B1: 3.61767	Sterimol/B2: 3.61892	Sterimol/B3: 3.70768
Sterimol/B4: 4.36637	Sterimol/L: 19.2953

Surface and Volume Properties
Accessible surface: 578.122	Positive charged surface: 257.759	Negative charged surface: 320.364	Volume: 296.5
Hydrophobic surface: 374.199	Hydrophilic surface: 203.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.