MMsINC Database Search


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MMsINC code: MMs00222966

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1ncc(n1CC)-c1ccccc1

InChI:

InChI=1/C22H23N3OS/c1-2-24-20(18-9-4-3-5-10-18)15-23-22(24)27-16-21(26)25-14-8-12-17-11-6-7-13-19(17)25/h3-7,9-11,13,15H,2,8,12,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.922 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -6.50472	SlogP: 4.90787	Reactive groups: 0

Topological Properties
Globularity: 0.0203369	Sterimol/B1: 2.22663	Sterimol/B2: 2.54485	Sterimol/B3: 3.85411
Sterimol/B4: 7.2581	Sterimol/L: 20.2944

Surface and Volume Properties
Accessible surface: 643.492	Positive charged surface: 414.074	Negative charged surface: 229.418	Volume: 372.5
Hydrophobic surface: 557.756	Hydrophilic surface: 85.736

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.