MMsINC Database Search


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MMsINC code: MMs01442179

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₃S₂

SMILES:

s1cccc1CNC(=O)CN(S(=O)(=O)c1cc(ccc1)C(F)(F)F)CC

InChI:

InChI=1/C16H17F3N2O3S2/c1-2-21(11-15(22)20-10-13-6-4-8-25-13)26(23,24)14-7-3-5-12(9-14)16(17,18)19/h3-9H,2,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7473 kcal/mol

Physical Properties
Molecular Weight: 406.449 g/mol	logS: -4.42934	SlogP: 3.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0593299	Sterimol/B1: 2.27799	Sterimol/B2: 2.49496	Sterimol/B3: 5.40389
Sterimol/B4: 7.40502	Sterimol/L: 18.1751

Surface and Volume Properties
Accessible surface: 613.299	Positive charged surface: 266.707	Negative charged surface: 346.592	Volume: 331
Hydrophobic surface: 398.236	Hydrophilic surface: 215.063

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.