MMsINC Database Search


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

MMsINC code: MMs02557935

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H23NO5S/c1-13(2)12-17(19(21)22)20-26(23,24)16-10-8-15(9-11-16)25-18-7-5-4-6-14(18)3/h4-11,13,17,20H,12H2,1-3H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2879 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -4.98175	SlogP: 2.23022	Reactive groups: 0

Topological Properties
Globularity: 0.0828777	Sterimol/B1: 2.65648	Sterimol/B2: 3.07617	Sterimol/B3: 5.02912
Sterimol/B4: 6.55994	Sterimol/L: 17.6293

Surface and Volume Properties
Accessible surface: 597.949	Positive charged surface: 328.989	Negative charged surface: 268.96	Volume: 351.75
Hydrophobic surface: 440.542	Hydrophilic surface: 157.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02557934
OTAVA-ZINC00953557