MMsINC Database Search


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

MMsINC code: MMs00527682

Type: Neutral
Formula: C₂₃H₂₃NOS

SMILES:

S=C(NCCc1ccccc1)c1ccccc1OCc1ccc(cc1)C

InChI:

InChI=1/C23H23NOS/c1-18-11-13-20(14-12-18)17-25-22-10-6-5-9-21(22)23(26)24-16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.687 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -6.88754	SlogP: 5.34819	Reactive groups: 0

Topological Properties
Globularity: 0.0596029	Sterimol/B1: 1.99119	Sterimol/B2: 3.61568	Sterimol/B3: 3.62137
Sterimol/B4: 11.7309	Sterimol/L: 16.8097

Surface and Volume Properties
Accessible surface: 681.022	Positive charged surface: 391.192	Negative charged surface: 289.831	Volume: 373.375
Hydrophobic surface: 624.138	Hydrophilic surface: 56.884

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.