MMsINC Database Search


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MMsINC code: MMs02258633

Type: Ionized
Formula: C₁₂H₁₀N₃O₄S-

SMILES:

S(=O)(=O)(Nc1nccc(c1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C12H11N3O4S/c13-9-1-3-10(4-2-9)20(18,19)15-11-7-8(12(16)17)5-6-14-11/h1-7H,13H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0059 kcal/mol

Physical Properties
Molecular Weight: 292.295 g/mol	logS: -2.05057	SlogP: -0.1719	Reactive groups: 0

Topological Properties
Globularity: 0.185867	Sterimol/B1: 2.61633	Sterimol/B2: 4.18388	Sterimol/B3: 5.18025
Sterimol/B4: 5.5656	Sterimol/L: 13.348

Surface and Volume Properties
Accessible surface: 480.35	Positive charged surface: 240.587	Negative charged surface: 239.763	Volume: 242.375
Hydrophobic surface: 235.319	Hydrophilic surface: 245.031

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:

MMs02258632
NCID-ZINC01606765