MMsINC Database Search


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

MMsINC code: MMs01865413

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(O)c2CN(CCOC)CCOC)C\1=O

InChI:

InChI=1/C21H25NO5S/c1-14-6-11-28-19(14)12-18-20(24)15-4-5-17(23)16(21(15)27-18)13-22(7-9-25-2)8-10-26-3/h4-6,11-12,23H,7-10,13H2,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.699 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.31041	SlogP: 3.73952	Reactive groups: 1

Topological Properties
Globularity: 0.0591197	Sterimol/B1: 3.50281	Sterimol/B2: 3.76755	Sterimol/B3: 3.89998
Sterimol/B4: 8.57736	Sterimol/L: 17.9848

Surface and Volume Properties
Accessible surface: 673.197	Positive charged surface: 482.516	Negative charged surface: 190.681	Volume: 377.875
Hydrophobic surface: 609.14	Hydrophilic surface: 64.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01865414
IBS-ZINC02440885