MMsINC Database Search


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MMsINC code: MMs02963466

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccccc1C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H16F3NO3S/c1-12-6-8-13(9-7-12)25(23,24)11-10-16(22)21-15-5-3-2-4-14(15)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)=70.5699 kcal/mol

Physical Properties
Molecular Weight: 371.379 g/mol	logS: -4.93439	SlogP: 4.12782	Reactive groups: 0

Topological Properties
Globularity: 0.0425952	Sterimol/B1: 3.19903	Sterimol/B2: 3.73677	Sterimol/B3: 4.32939
Sterimol/B4: 5.95814	Sterimol/L: 18.2796

Surface and Volume Properties
Accessible surface: 594.156	Positive charged surface: 266.45	Negative charged surface: 327.705	Volume: 309.375
Hydrophobic surface: 414.682	Hydrophilic surface: 179.474

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.