MMsINC Database Search


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

MMsINC code: MMs00559349

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OC(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.406 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -3.77781	SlogP: 2.1364	Reactive groups: 0

Topological Properties
Globularity: 0.143983	Sterimol/B1: 2.21802	Sterimol/B2: 3.66612	Sterimol/B3: 4.20999
Sterimol/B4: 10.7903	Sterimol/L: 14.924

Surface and Volume Properties
Accessible surface: 633.05	Positive charged surface: 353.901	Negative charged surface: 279.149	Volume: 352.375
Hydrophobic surface: 431.713	Hydrophilic surface: 201.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00559348
CHEMBLOCK-ZINC04580875