MMsINC Database Search


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

MMsINC code: MMs01993415

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S=C(Nc1ccccc1C(OC)=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H24N2O2S/c1-25-20(24)18-9-5-6-10-19(18)22-21(26)23-13-11-17(12-14-23)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.002 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.92904	SlogP: 4.12467	Reactive groups: 0

Topological Properties
Globularity: 0.069553	Sterimol/B1: 2.21474	Sterimol/B2: 3.10058	Sterimol/B3: 4.9504
Sterimol/B4: 9.1949	Sterimol/L: 17.312

Surface and Volume Properties
Accessible surface: 637.033	Positive charged surface: 428.784	Negative charged surface: 208.248	Volume: 363.75
Hydrophobic surface: 558.665	Hydrophilic surface: 78.368

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.