MMsINC Database Search


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MMsINC code: MMs02769999

Type: Neutral
Formula: C₂₂H₂₃FN₂OS

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1ccccc1F)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8368 kcal/mol

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

Topological Properties
Globularity: 0.107625	Sterimol/B1: 2.38572	Sterimol/B2: 2.4489	Sterimol/B3: 5.82692
Sterimol/B4: 9.82477	Sterimol/L: 16.4797

Surface and Volume Properties
Accessible surface: 653.15	Positive charged surface: 385.822	Negative charged surface: 264.59	Volume: 371.875
Hydrophobic surface: 582.877	Hydrophilic surface: 70.273

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.