MMsINC Database Search


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MMsINC code: MMs02018067

Type: Neutral
Formula: C₁₈H₂₁F₃N₂OS

SMILES:

S(Cc1ccc(cc1)C(F)(F)F)C1=NCCN1C(=O)C1CCCCC1

InChI:

InChI=1/C18H21F3N2OS/c19-18(20,21)15-8-6-13(7-9-15)12-25-17-22-10-11-23(17)16(24)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.931 kcal/mol

Physical Properties
Molecular Weight: 370.439 g/mol	logS: -6.01485	SlogP: 5.295	Reactive groups: 0

Topological Properties
Globularity: 0.059729	Sterimol/B1: 2.49521	Sterimol/B2: 4.47384	Sterimol/B3: 4.8319
Sterimol/B4: 5.43613	Sterimol/L: 18.4393

Surface and Volume Properties
Accessible surface: 610.814	Positive charged surface: 370.507	Negative charged surface: 240.308	Volume: 330
Hydrophobic surface: 440.63	Hydrophilic surface: 170.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.