MMsINC Database Search


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MMsINC code: MMs03650886

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

s1c(ccc1C(=O)N1CC(OCC1)COc1cc(F)ccc1F)-c1ncccc1

InChI:

InChI=1/C21H18F2N2O3S/c22-14-4-5-16(23)18(11-14)28-13-15-12-25(9-10-27-15)21(26)20-7-6-19(29-20)17-3-1-2-8-24-17/h1-8,11,15H,9-10,12-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.25 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -5.06369	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.031091	Sterimol/B1: 2.41014	Sterimol/B2: 2.80492	Sterimol/B3: 4.65141
Sterimol/B4: 6.57227	Sterimol/L: 21.9935

Surface and Volume Properties
Accessible surface: 670.148	Positive charged surface: 387.524	Negative charged surface: 282.624	Volume: 363.875
Hydrophobic surface: 606.065	Hydrophilic surface: 64.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.