MMsINC Database Search


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MMsINC code: MMs00998649

Type: Neutral
Formula: C₂₁H₂₁FN₂OS

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C21H21FN2OS/c22-17-9-7-16(8-10-17)13-24-14-20(18-5-1-2-6-19(18)24)26-15-21(25)23-11-3-4-12-23/h1-2,5-10,14H,3-4,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8663 kcal/mol

Physical Properties
Molecular Weight: 368.476 g/mol	logS: -5.27203	SlogP: 4.8096	Reactive groups: 0

Topological Properties
Globularity: 0.0510407	Sterimol/B1: 2.4209	Sterimol/B2: 3.04658	Sterimol/B3: 4.37593
Sterimol/B4: 9.82976	Sterimol/L: 16.5702

Surface and Volume Properties
Accessible surface: 637.2	Positive charged surface: 378.355	Negative charged surface: 253.002	Volume: 352.375
Hydrophobic surface: 553.378	Hydrophilic surface: 83.822

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.