MMsINC Database Search


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

MMsINC code: MMs02437478

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

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

InChI:

InChI=1/C22H21NO3S/c23-20(21(25)26)15-27-22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-11-13-19(24)14-12-18/h1-14,20,24H,15,23H2,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.943 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.21137	SlogP: 4.1407	Reactive groups: 0

Topological Properties
Globularity: 0.413404	Sterimol/B1: 2.76115	Sterimol/B2: 2.96532	Sterimol/B3: 7.98519
Sterimol/B4: 9.28521	Sterimol/L: 14.9277

Surface and Volume Properties
Accessible surface: 609.796	Positive charged surface: 359.279	Negative charged surface: 250.517	Volume: 357.125
Hydrophobic surface: 406.15	Hydrophilic surface: 203.646

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.