MMsINC Database Search


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MMsINC code: MMs00210787

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H16F3N3O3S/c1-26(24,25)22(14-7-4-5-12(9-14)16(17,18)19)11-15(23)21-10-13-6-2-3-8-20-13/h2-9H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7571 kcal/mol

Physical Properties
Molecular Weight: 387.382 g/mol	logS: -3.19024	SlogP: 2.7607	Reactive groups: 0

Topological Properties
Globularity: 0.108026	Sterimol/B1: 2.47146	Sterimol/B2: 2.54578	Sterimol/B3: 5.77134
Sterimol/B4: 8.40936	Sterimol/L: 15.8181

Surface and Volume Properties
Accessible surface: 604.205	Positive charged surface: 307.743	Negative charged surface: 296.462	Volume: 318.75
Hydrophobic surface: 391.12	Hydrophilic surface: 213.085

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.