MMsINC Database Search


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

MMsINC code: MMs00931502

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(=O)(=O)(CC(N1CCOCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO3S/c1-16-7-9-18(10-8-16)24(21,22)15-19(17-5-3-2-4-6-17)20-11-13-23-14-12-20/h2-10,19H,11-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.159 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.95676	SlogP: 2.93772	Reactive groups: 0

Topological Properties
Globularity: 0.135074	Sterimol/B1: 3.60565	Sterimol/B2: 4.84544	Sterimol/B3: 5.12624
Sterimol/B4: 5.5948	Sterimol/L: 15.1071

Surface and Volume Properties
Accessible surface: 580.49	Positive charged surface: 366.133	Negative charged surface: 214.357	Volume: 329.625
Hydrophobic surface: 524.253	Hydrophilic surface: 56.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00931503
CHEMDIV-ZINC04184906