MMsINC Database Search


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

MMsINC code: MMs00892803

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(=O)(=O)(CCC(=O)NCCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO3S/c1-15-3-7-17(8-4-15)11-13-20-19(21)12-14-24(22,23)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6033 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.35727	SlogP: 2.82611	Reactive groups: 0

Topological Properties
Globularity: 0.039725	Sterimol/B1: 2.35643	Sterimol/B2: 3.61717	Sterimol/B3: 3.62028
Sterimol/B4: 6.18701	Sterimol/L: 21.7527

Surface and Volume Properties
Accessible surface: 652.673	Positive charged surface: 377.722	Negative charged surface: 274.951	Volume: 338.875
Hydrophobic surface: 548.702	Hydrophilic surface: 103.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.