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MMsINC code: MMs02002427

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C22H23N3O2S/c1-2-27-19-11-9-18(10-12-19)24-15-13-23-22(24)28-16-21(26)25-14-5-7-17-6-3-4-8-20(17)25/h3-4,6,8-13,15H,2,5,7,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.856 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.98378	SlogP: 4.34247	Reactive groups: 0

Topological Properties
Globularity: 0.0266689	Sterimol/B1: 2.57785	Sterimol/B2: 3.05796	Sterimol/B3: 3.60374
Sterimol/B4: 10.2439	Sterimol/L: 19.0385

Surface and Volume Properties
Accessible surface: 688.391	Positive charged surface: 453.8	Negative charged surface: 234.592	Volume: 378.625
Hydrophobic surface: 578.841	Hydrophilic surface: 109.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.