MMsINC Database Search


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MMsINC code: MMs01664946

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC1CCCCCC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H21F3N2O3S/c17-16(18,19)12-6-5-9-14(10-12)25(23,24)20-11-15(22)21-13-7-3-1-2-4-8-13/h5-6,9-10,13,20H,1-4,7-8,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5381 kcal/mol

Physical Properties
Molecular Weight: 378.415 g/mol	logS: -4.43834	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0786735	Sterimol/B1: 2.39664	Sterimol/B2: 2.8562	Sterimol/B3: 5.94546
Sterimol/B4: 6.40242	Sterimol/L: 17.2869

Surface and Volume Properties
Accessible surface: 594.547	Positive charged surface: 313.429	Negative charged surface: 281.118	Volume: 318
Hydrophobic surface: 367.378	Hydrophilic surface: 227.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.