MMsINC Database Search


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

MMsINC code: MMs00562707

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(OCC(=O)c1ccc(cc1)C)=O)C

InChI:

InChI=1/C21H23NO4S/c1-15-8-10-16(11-9-15)19(23)14-26-21(25)18(12-13-27-2)22-20(24)17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9554 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.706	SlogP: 3.27262	Reactive groups: 0

Topological Properties
Globularity: 0.0221938	Sterimol/B1: 3.20076	Sterimol/B2: 3.45925	Sterimol/B3: 4.6886
Sterimol/B4: 7.86118	Sterimol/L: 20.4571

Surface and Volume Properties
Accessible surface: 696.946	Positive charged surface: 389.098	Negative charged surface: 307.848	Volume: 371
Hydrophobic surface: 564.31	Hydrophilic surface: 132.636

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