MMsINC Database Search


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MMsINC code: MMs00703205

Type: Neutral
Formula: C₁₆H₁₇F₃N₂S

SMILES:

S1\C(\NC2(CCCCC2)C1=C)=N/c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H17F3N2S/c1-11-15(8-3-2-4-9-15)21-14(22-11)20-13-7-5-6-12(10-13)16(17,18)19/h5-7,10H,1-4,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5957 kcal/mol

Physical Properties
Molecular Weight: 326.386 g/mol	logS: -5.37218	SlogP: 5.5574	Reactive groups: 0

Topological Properties
Globularity: 0.123929	Sterimol/B1: 2.96608	Sterimol/B2: 3.44937	Sterimol/B3: 4.15739
Sterimol/B4: 7.00963	Sterimol/L: 13.9203

Surface and Volume Properties
Accessible surface: 521.532	Positive charged surface: 241.898	Negative charged surface: 279.633	Volume: 284.875
Hydrophobic surface: 322.139	Hydrophilic surface: 199.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.