MMsINC Database Search


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

MMsINC code: MMs01927868

Type: Tautomer
Formula: C₂₁H₂₃NO₅S

SMILES:

s1cccc1C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C21H23NO5S/c1-13(2)27-15-8-6-14(7-9-15)19(23)17-18(16-5-4-12-28-16)22(10-11-26-3)21(25)20(17)24/h4-9,12-13,18,24H,10-11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.797 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -4.51671	SlogP: 3.8555	Reactive groups: 1

Topological Properties
Globularity: 0.138335	Sterimol/B1: 2.52893	Sterimol/B2: 4.36914	Sterimol/B3: 6.43472
Sterimol/B4: 6.45203	Sterimol/L: 17.0759

Surface and Volume Properties
Accessible surface: 641.282	Positive charged surface: 418.354	Negative charged surface: 222.928	Volume: 373.75
Hydrophobic surface: 491.536	Hydrophilic surface: 149.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs01927867
IBS-ZINC05180128