MMsINC Database Search


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

MMsINC code: MMs00913178

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CC(NC1c1cc(OCC)c(OCc2ccccc2)cc1)C(O)=O

InChI:

InChI=1/C19H21NO4S/c1-2-23-17-10-14(18-20-15(12-25-18)19(21)22)8-9-16(17)24-11-13-6-4-3-5-7-13/h3-10,15,18,20H,2,11-12H2,1H3,(H,21,22)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2602 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.33854	SlogP: 3.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0553104	Sterimol/B1: 2.44345	Sterimol/B2: 3.52048	Sterimol/B3: 4.16534
Sterimol/B4: 8.54961	Sterimol/L: 19.0802

Surface and Volume Properties
Accessible surface: 645.268	Positive charged surface: 399.912	Negative charged surface: 245.356	Volume: 338.625
Hydrophobic surface: 462.971	Hydrophilic surface: 182.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00913179
CHEMDIV-ZINC03642585