MMsINC Database Search


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MMsINC code: MMs02740556

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c16-13(17)11-1-3-12(4-2-11)20(18,19)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.889 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.96247	SlogP: 0.19	Reactive groups: 0

Topological Properties
Globularity: 0.101464	Sterimol/B1: 2.67946	Sterimol/B2: 4.09467	Sterimol/B3: 4.88685
Sterimol/B4: 4.88865	Sterimol/L: 15.0054

Surface and Volume Properties
Accessible surface: 489.063	Positive charged surface: 253.481	Negative charged surface: 235.582	Volume: 248.625
Hydrophobic surface: 296.557	Hydrophilic surface: 192.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02740555
PUBCHEM-ZINC00874682