MMsINC Database Search


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MMsINC code: MMs03205001

Type: Ionized
Formula: C₁₃H₉N₂O₄S-

SMILES:

S(Oc1cc2[nH]c(nc2cc1)-c1ccccc1)(=O)(=O)[O-]

InChI:

InChI=1/C13H10N2O4S/c16-20(17,18)19-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8762 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -4.74461	SlogP: 2.0689	Reactive groups: 0

Topological Properties
Globularity: 0.00729406	Sterimol/B1: 3.03941	Sterimol/B2: 3.04032	Sterimol/B3: 3.57285
Sterimol/B4: 5.3104	Sterimol/L: 16.5252

Surface and Volume Properties
Accessible surface: 482.892	Positive charged surface: 206.563	Negative charged surface: 276.329	Volume: 238.625
Hydrophobic surface: 320.789	Hydrophilic surface: 162.103

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

MMs03205000
PUBCHEM-ZINC05117418