MMsINC Database Search


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MMsINC code: MMs01324017

Type: Ionized
Formula: C₁₄H₁₃N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C14H14N2O5S/c1-21-10-4-2-9(3-5-10)16-22(19,20)11-6-7-13(15)12(8-11)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9934 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -3.04783	SlogP: 0.4417	Reactive groups: 0

Topological Properties
Globularity: 0.131758	Sterimol/B1: 3.09894	Sterimol/B2: 3.814	Sterimol/B3: 3.88352
Sterimol/B4: 7.14021	Sterimol/L: 14.2678

Surface and Volume Properties
Accessible surface: 506.584	Positive charged surface: 286.216	Negative charged surface: 220.368	Volume: 273.75
Hydrophobic surface: 280.34	Hydrophilic surface: 226.244

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:

MMs01324016
ENAMINE-ZINC03239681