MMsINC Database Search


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MMsINC code: MMs00638682

Type: Neutral
Formula: C₂₂H₂₃FN₂S

SMILES:

S=C(N1CCC(CC1)C)c1c2c(n(c1)Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C22H23FN2S/c1-16-10-12-24(13-11-16)22(26)20-15-25(21-5-3-2-4-19(20)21)14-17-6-8-18(23)9-7-17/h2-9,15-16H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3131 kcal/mol

Physical Properties
Molecular Weight: 366.504 g/mol	logS: -6.41308	SlogP: 5.5025	Reactive groups: 0

Topological Properties
Globularity: 0.20087	Sterimol/B1: 2.27747	Sterimol/B2: 4.50239	Sterimol/B3: 6.74784
Sterimol/B4: 7.60446	Sterimol/L: 14.3146

Surface and Volume Properties
Accessible surface: 620.55	Positive charged surface: 359.222	Negative charged surface: 258.368	Volume: 362.125
Hydrophobic surface: 522.48	Hydrophilic surface: 98.07

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.