MMsINC Database Search


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MMsINC code: MMs00554820

Type: Neutral
Formula: C₂₁H₂₁F₃N₂S

SMILES:

S\1C=C(N(CC(C)C)/C/1=N\c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C21H21F3N2S/c1-14(2)12-26-19(16-9-7-15(3)8-10-16)13-27-20(26)25-18-6-4-5-17(11-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3/b25-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0004 kcal/mol

Physical Properties
Molecular Weight: 390.473 g/mol	logS: -6.54396	SlogP: 7.01622	Reactive groups: 0

Topological Properties
Globularity: 0.0902983	Sterimol/B1: 3.67662	Sterimol/B2: 4.36971	Sterimol/B3: 4.80718
Sterimol/B4: 5.81299	Sterimol/L: 18.2391

Surface and Volume Properties
Accessible surface: 622.054	Positive charged surface: 313.41	Negative charged surface: 308.643	Volume: 358.875
Hydrophobic surface: 443.314	Hydrophilic surface: 178.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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.