MMsINC Database Search


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

MMsINC code: MMs02950597

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₃

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1

InChI:

InChI=1/C19H24N2O4S3/c1-26-17-8-12-18(13-9-17)27(22,23)20-16-6-10-19(11-7-16)28(24,25)21-14-4-2-3-5-15-21/h6-13,20H,2-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3986 kcal/mol

Physical Properties
Molecular Weight: 440.609 g/mol	logS: -4.9376	SlogP: 3.774	Reactive groups: 0

Topological Properties
Globularity: 0.0596304	Sterimol/B1: 2.44676	Sterimol/B2: 3.50251	Sterimol/B3: 4.20835
Sterimol/B4: 8.43906	Sterimol/L: 18.3778

Surface and Volume Properties
Accessible surface: 655.754	Positive charged surface: 368.593	Negative charged surface: 287.161	Volume: 384.25
Hydrophobic surface: 484.008	Hydrophilic surface: 171.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.