MMsINC Database Search


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

MMsINC code: MMs01368980

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H21NO5S/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-14-5-3-4-6-17(14)18(20)13-19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.123 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.50556	SlogP: 2.94357	Reactive groups: 0

Topological Properties
Globularity: 0.168576	Sterimol/B1: 2.88796	Sterimol/B2: 5.12375	Sterimol/B3: 5.17692
Sterimol/B4: 6.8728	Sterimol/L: 15.09

Surface and Volume Properties
Accessible surface: 586.836	Positive charged surface: 354.134	Negative charged surface: 232.701	Volume: 337.5
Hydrophobic surface: 439.103	Hydrophilic surface: 147.733

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:

Ions/Tautomers related molecules

MMs01368981
ENAMINE-ZINC03319040