MMsINC Database Search


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

MMsINC code: MMs03229300

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

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

InChI:

InChI=1/C19H23NO5S/c1-13(2)25-16-8-6-15(7-9-16)18(12-19(21)22)20-26(23,24)17-10-4-14(3)5-11-17/h4-11,13,18,20H,12H2,1-3H3,(H,21,22)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4798 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -4.30769	SlogP: 2.03732	Reactive groups: 0

Topological Properties
Globularity: 0.0982025	Sterimol/B1: 2.19931	Sterimol/B2: 3.55769	Sterimol/B3: 5.83328
Sterimol/B4: 8.06981	Sterimol/L: 16.4173

Surface and Volume Properties
Accessible surface: 627.823	Positive charged surface: 355.906	Negative charged surface: 271.918	Volume: 348.875
Hydrophobic surface: 445.226	Hydrophilic surface: 182.597

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:

MMs03229299
PUBCHEM-ZINC05274137