MMsINC Database Search


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MMsINC code: MMs00148753

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C(=O)c2c1cccc2

InChI:

InChI=1/C16H11F3N2O4S/c17-16(18,19)11-6-2-3-7-12(11)20-14(22)9-21-15(23)10-5-1-4-8-13(10)26(21,24)25/h1-8H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7683 kcal/mol

Physical Properties
Molecular Weight: 384.334 g/mol	logS: -4.87945	SlogP: 2.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0615597	Sterimol/B1: 3.53799	Sterimol/B2: 3.75893	Sterimol/B3: 4.21235
Sterimol/B4: 5.87366	Sterimol/L: 16.2773

Surface and Volume Properties
Accessible surface: 558.555	Positive charged surface: 225.414	Negative charged surface: 333.141	Volume: 294.25
Hydrophobic surface: 336.044	Hydrophilic surface: 222.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.