MMsINC Database Search


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

MMsINC code: MMs00342572

Type: Neutral
Formula: C₁₆H₂₁NO₅S

SMILES:

S(CCOC(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C

InChI:

InChI=1/C16H21NO5S/c1-8-7-10-12(14(18)11(8)15(19)21-3)9(2)13(17-10)16(20)22-5-6-23-4/h8,11,17H,5-7H2,1-4H3/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2552 kcal/mol

Physical Properties
Molecular Weight: 339.412 g/mol	logS: -3.03844	SlogP: 2.00699	Reactive groups: 0

Topological Properties
Globularity: 0.0179346	Sterimol/B1: 1.969	Sterimol/B2: 2.87469	Sterimol/B3: 3.02422
Sterimol/B4: 8.0398	Sterimol/L: 20.3314

Surface and Volume Properties
Accessible surface: 611.448	Positive charged surface: 414.818	Negative charged surface: 196.629	Volume: 314.75
Hydrophobic surface: 430.779	Hydrophilic surface: 180.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.