MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00173596

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C23H23N3O2S/c27-22(17-18-5-2-1-3-6-18)24-19-8-10-20(11-9-19)25-12-14-26(15-13-25)23(28)21-7-4-16-29-21/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)=187.209 kcal/mol

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

Topological Properties
Globularity: 0.0438637	Sterimol/B1: 2.68059	Sterimol/B2: 3.82885	Sterimol/B3: 4.99447
Sterimol/B4: 5.90242	Sterimol/L: 20.6593

Surface and Volume Properties
Accessible surface: 687.513	Positive charged surface: 409.928	Negative charged surface: 277.586	Volume: 387
Hydrophobic surface: 604.338	Hydrophilic surface: 83.175

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.