MMsINC Database Search


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MMsINC code: MMs00897690

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂S

SMILES:

S(Cc1ccccc1F)CCC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H25FN2O2S/c1-26-20-9-5-4-8-19(20)23-11-13-24(14-12-23)21(25)10-15-27-16-17-6-2-3-7-18(17)22/h2-9H,10-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.268 kcal/mol

Physical Properties
Molecular Weight: 388.507 g/mol	logS: -4.51477	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0504286	Sterimol/B1: 2.30666	Sterimol/B2: 2.50212	Sterimol/B3: 5.75708
Sterimol/B4: 6.67535	Sterimol/L: 20.7601

Surface and Volume Properties
Accessible surface: 691.278	Positive charged surface: 475.295	Negative charged surface: 215.982	Volume: 373
Hydrophobic surface: 611.985	Hydrophilic surface: 79.293

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.