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MMsINC code: MMs03964529

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1cccc1CC(=O)Nc1ccccc1C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H23N3O2S/c27-22(17-19-9-6-16-29-19)24-21-11-5-4-10-20(21)23(28)26-14-12-25(13-15-26)18-7-2-1-3-8-18/h1-11,16H,12-15,17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.67 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.13374	SlogP: 3.89167	Reactive groups: 0

Topological Properties
Globularity: 0.0915336	Sterimol/B1: 2.85318	Sterimol/B2: 2.87431	Sterimol/B3: 5.81417
Sterimol/B4: 9.11644	Sterimol/L: 19.0241

Surface and Volume Properties
Accessible surface: 684.955	Positive charged surface: 399.811	Negative charged surface: 285.144	Volume: 386.875
Hydrophobic surface: 621.624	Hydrophilic surface: 63.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.