MMsINC Database Search


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MMsINC code: MMs02307318

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7283 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.99745	SlogP: 0.4331	Reactive groups: 0

Topological Properties
Globularity: 0.153987	Sterimol/B1: 2.52014	Sterimol/B2: 4.05067	Sterimol/B3: 5.13085
Sterimol/B4: 5.92905	Sterimol/L: 13.2446

Surface and Volume Properties
Accessible surface: 482.507	Positive charged surface: 231.532	Negative charged surface: 250.975	Volume: 248.25
Hydrophobic surface: 244.239	Hydrophilic surface: 238.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02307317
NCID-ZINC01671316