MMsINC Database Search


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

MMsINC code: MMs00714959

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(C(C(=O)NCC(OCC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3S/c1-2-22-16(20)13-19-18(21)17(14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0473 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.08213	SlogP: 3.2948	Reactive groups: 1

Topological Properties
Globularity: 0.0971614	Sterimol/B1: 3.14539	Sterimol/B2: 4.12936	Sterimol/B3: 5.99851
Sterimol/B4: 8.45121	Sterimol/L: 15.433

Surface and Volume Properties
Accessible surface: 607.336	Positive charged surface: 356.256	Negative charged surface: 251.08	Volume: 317.625
Hydrophobic surface: 485.502	Hydrophilic surface: 121.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.