MMsINC Database Search


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MMsINC code: MMs01626531

Type: Ionized
Formula: C₁₂H₉N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C12H10N2O5S/c15-11-2-1-9(7-10(11)12(16)17)20(18,19)14-8-3-5-13-6-4-8/h1-7,15H,(H,13,14)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.1605 kcal/mol

Physical Properties
Molecular Weight: 293.279 g/mol	logS: -1.65648	SlogP: -0.0485	Reactive groups: 0

Topological Properties
Globularity: 0.160193	Sterimol/B1: 2.43041	Sterimol/B2: 3.59958	Sterimol/B3: 4.99013
Sterimol/B4: 5.52735	Sterimol/L: 13.2007

Surface and Volume Properties
Accessible surface: 453.89	Positive charged surface: 229.161	Negative charged surface: 224.73	Volume: 234.25
Hydrophobic surface: 235.264	Hydrophilic surface: 218.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01626530
ENAMINE-ZINC05602735