MMsINC Database Search


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MMsINC code: MMs00913794

Type: Neutral
Formula: C₂₁H₁₆FNO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccc(F)cc1)cccc2

InChI:

InChI=1/C21H16FNO2S/c22-15-7-9-16(10-8-15)25-12-11-23-14-18(17-4-1-2-5-19(17)23)21(24)20-6-3-13-26-20/h1-10,13-14H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9622 kcal/mol

Physical Properties
Molecular Weight: 365.428 g/mol	logS: -5.58797	SlogP: 5.4183	Reactive groups: 0

Topological Properties
Globularity: 0.0783103	Sterimol/B1: 2.45683	Sterimol/B2: 3.87182	Sterimol/B3: 4.21067
Sterimol/B4: 10.6246	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 615.391	Positive charged surface: 293.348	Negative charged surface: 316.199	Volume: 336.5
Hydrophobic surface: 568.072	Hydrophilic surface: 47.319

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.