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MMsINC code: MMs01334910

Type: Neutral
Formula: C₁₈H₂₀F₂N₂OS

SMILES:

s1cccc1C(N1CCCC1)C(NC(=O)c1c(F)cccc1F)C

InChI:

InChI=1/C18H20F2N2OS/c1-12(21-18(23)16-13(19)6-4-7-14(16)20)17(15-8-5-11-24-15)22-9-2-3-10-22/h4-8,11-12,17H,2-3,9-10H2,1H3,(H,21,23)/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1053 kcal/mol

Physical Properties
Molecular Weight: 350.433 g/mol	logS: -4.47302	SlogP: 4.0772	Reactive groups: 0

Topological Properties
Globularity: 0.0637946	Sterimol/B1: 2.10962	Sterimol/B2: 3.50906	Sterimol/B3: 3.71192
Sterimol/B4: 8.60712	Sterimol/L: 15.6472

Surface and Volume Properties
Accessible surface: 558.85	Positive charged surface: 321.138	Negative charged surface: 237.712	Volume: 319.25
Hydrophobic surface: 508.446	Hydrophilic surface: 50.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01334911
ENAMINE-ZINC03258169