MMsINC Database Search


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

MMsINC code: MMs01997967

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(=O)[O-])c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C17H19NO5S/c1-9-7-10(2)12(4)16(11(9)3)24(22,23)18-13-5-6-14(17(20)21)15(19)8-13/h5-8,18-19H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2855 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -4.1834	SlogP: 1.79018	Reactive groups: 0

Topological Properties
Globularity: 0.488752	Sterimol/B1: 2.21322	Sterimol/B2: 3.28989	Sterimol/B3: 6.43213
Sterimol/B4: 7.60467	Sterimol/L: 12.6413

Surface and Volume Properties
Accessible surface: 527.195	Positive charged surface: 268.752	Negative charged surface: 258.443	Volume: 314.125
Hydrophobic surface: 341.328	Hydrophilic surface: 185.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01997966
IFLAB-ZINC02709626