MMsINC Database Search


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MMsINC code: MMs02038435

Type: Neutral
Formula: C₂₁H₁₈F₂N₂OS

SMILES:

s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1c(F)cccc1F

InChI:

InChI=1/C21H18F2N2OS/c22-15-6-3-7-16(23)20(15)21(26)24-13-18(19-9-4-12-27-19)25-11-10-14-5-1-2-8-17(14)25/h1-9,12,18H,10-11,13H2,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.21 kcal/mol

Physical Properties
Molecular Weight: 384.45 g/mol	logS: -5.60116	SlogP: 4.65557	Reactive groups: 0

Topological Properties
Globularity: 0.126178	Sterimol/B1: 2.32119	Sterimol/B2: 3.57249	Sterimol/B3: 5.18614
Sterimol/B4: 7.95985	Sterimol/L: 15.6097

Surface and Volume Properties
Accessible surface: 588.039	Positive charged surface: 325.583	Negative charged surface: 262.457	Volume: 343.375
Hydrophobic surface: 537.117	Hydrophilic surface: 50.922

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

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: no related molecules available.