MMsINC Database Search


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MMsINC code: MMs02723217

Type: Neutral
Formula: C₂₂H₂₃FN₂OS

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1ccc(F)cc1)cccc2

InChI:

InChI=1/C22H23FN2OS/c23-17-8-10-18(11-9-17)26-15-14-25-16-20(19-6-2-3-7-21(19)25)22(27)24-12-4-1-5-13-24/h2-3,6-11,16H,1,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4854 kcal/mol

Physical Properties
Molecular Weight: 382.503 g/mol	logS: -5.97468	SlogP: 5.2872	Reactive groups: 0

Topological Properties
Globularity: 0.106844	Sterimol/B1: 2.39331	Sterimol/B2: 2.40266	Sterimol/B3: 5.82093
Sterimol/B4: 9.83272	Sterimol/L: 16.4728

Surface and Volume Properties
Accessible surface: 654.094	Positive charged surface: 384.197	Negative charged surface: 267.16	Volume: 370.625
Hydrophobic surface: 582.39	Hydrophilic surface: 71.704

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.