MMsINC Database Search


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

MMsINC code: MMs01273567

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(CC(OC(C(=O)Nc1ccc(cc1)C)C)=O)c1ccccc1

InChI:

InChI=1/C18H19NO3S/c1-13-8-10-15(11-9-13)19-18(21)14(2)22-17(20)12-23-16-6-4-3-5-7-16/h3-11,14H,12H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2143 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.61201	SlogP: 3.65752	Reactive groups: 1

Topological Properties
Globularity: 0.0213002	Sterimol/B1: 2.48866	Sterimol/B2: 3.167	Sterimol/B3: 3.45335
Sterimol/B4: 6.99264	Sterimol/L: 20.3221

Surface and Volume Properties
Accessible surface: 620.357	Positive charged surface: 345.548	Negative charged surface: 274.809	Volume: 317.25
Hydrophobic surface: 493.673	Hydrophilic surface: 126.684

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.