MMsINC Database Search


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MMsINC code: MMs01324015

Type: Ionized
Formula: C₁₄H₁₃N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C14H14N2O5S/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)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)=45.2183 kcal/mol

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

Topological Properties
Globularity: 0.393018	Sterimol/B1: 2.16903	Sterimol/B2: 3.59185	Sterimol/B3: 6.6203
Sterimol/B4: 7.23039	Sterimol/L: 11.786

Surface and Volume Properties
Accessible surface: 474.194	Positive charged surface: 257.186	Negative charged surface: 217.008	Volume: 273.625
Hydrophobic surface: 264.969	Hydrophilic surface: 209.225

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:

MMs01324014
ENAMINE-ZINC03239680