MMsINC Database Search


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MMsINC code: MMs01428357

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C16H14F3NO3S/c17-16(18,19)12-6-8-13(9-7-12)20-15(21)10-11-24(22,23)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.096 kcal/mol

Physical Properties
Molecular Weight: 357.352 g/mol	logS: -4.46047	SlogP: 3.8194	Reactive groups: 0

Topological Properties
Globularity: 0.0473625	Sterimol/B1: 2.70674	Sterimol/B2: 3.57132	Sterimol/B3: 3.93487
Sterimol/B4: 5.78437	Sterimol/L: 17.8395

Surface and Volume Properties
Accessible surface: 572.15	Positive charged surface: 248.285	Negative charged surface: 323.865	Volume: 293
Hydrophobic surface: 371.708	Hydrophilic surface: 200.442

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.