MMsINC Database Search


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MMsINC code: MMs00638683

Type: Neutral
Formula: C₂₂H₂₃FN₂S

SMILES:

S=C(N1CCC(CC1)C)c1c2c(n(c1)Cc1ccccc1F)cccc2

InChI:

InChI=1/C22H23FN2S/c1-16-10-12-24(13-11-16)22(26)19-15-25(21-9-5-3-7-18(19)21)14-17-6-2-4-8-20(17)23/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)=80.5218 kcal/mol

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

Topological Properties
Globularity: 0.0793047	Sterimol/B1: 3.29496	Sterimol/B2: 5.12714	Sterimol/B3: 5.14517
Sterimol/B4: 5.22941	Sterimol/L: 17.2678

Surface and Volume Properties
Accessible surface: 616.076	Positive charged surface: 366.48	Negative charged surface: 246.811	Volume: 362.75
Hydrophobic surface: 521.159	Hydrophilic surface: 94.917

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.