MMsINC Database Search


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

MMsINC code: MMs00662446

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

s1cc(-c2ccccc2)c(C(OC)=O)c1NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C21H19NO5S/c1-25-15-9-14(10-16(11-15)26-2)19(23)22-20-18(21(24)27-3)17(12-28-20)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.923 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -6.22875	SlogP: 4.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0189702	Sterimol/B1: 2.70179	Sterimol/B2: 3.34828	Sterimol/B3: 3.58622
Sterimol/B4: 6.76213	Sterimol/L: 19.4957

Surface and Volume Properties
Accessible surface: 662.622	Positive charged surface: 419.031	Negative charged surface: 243.591	Volume: 364.625
Hydrophobic surface: 578.059	Hydrophilic surface: 84.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.