MMsINC Database Search


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

MMsINC code: MMs01762277

Type: Ionized
Formula: C₂₀H₂₂NO₆S-

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(ccc1C)\C=C\C(=O)[O-]

InChI:

InChI=1/C20H23NO6S/c1-14-4-5-15(7-9-20(22)23)13-19(14)28(24,25)21-11-10-16-6-8-17(26-2)18(12-16)27-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,22,23)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6262 kcal/mol

Physical Properties
Molecular Weight: 404.463 g/mol	logS: -4.04913	SlogP: 1.29629	Reactive groups: 0

Topological Properties
Globularity: 0.173461	Sterimol/B1: 2.3482	Sterimol/B2: 4.25577	Sterimol/B3: 5.9512
Sterimol/B4: 10.1373	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 683.119	Positive charged surface: 418.307	Negative charged surface: 264.813	Volume: 375.25
Hydrophobic surface: 485.539	Hydrophilic surface: 197.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01762276
IBS-ZINC01184522