MMsINC Database Search


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MMsINC code: MMs02018045

Type: Neutral
Formula: C₁₈H₂₁F₃N₂OS

SMILES:

S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1C(=O)C1CCCCC1

InChI:

InChI=1/C18H21F3N2OS/c19-18(20,21)15-8-4-5-13(11-15)12-25-17-22-9-10-23(17)16(24)14-6-2-1-3-7-14/h4-5,8,11,14H,1-3,6-7,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5327 kcal/mol

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

Topological Properties
Globularity: 0.0785295	Sterimol/B1: 2.50353	Sterimol/B2: 4.07649	Sterimol/B3: 6.09421
Sterimol/B4: 6.10948	Sterimol/L: 17.7021

Surface and Volume Properties
Accessible surface: 610.089	Positive charged surface: 368.662	Negative charged surface: 241.427	Volume: 330.25
Hydrophobic surface: 442.564	Hydrophilic surface: 167.525

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.