MMsINC Database Search


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MMsINC code: MMs00096443

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8019 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -1.70202	SlogP: 1.5247	Reactive groups: 0

Topological Properties
Globularity: 0.102805	Sterimol/B1: 2.37554	Sterimol/B2: 3.23224	Sterimol/B3: 4.11889
Sterimol/B4: 6.56574	Sterimol/L: 15.5269

Surface and Volume Properties
Accessible surface: 499.934	Positive charged surface: 283.85	Negative charged surface: 216.084	Volume: 249.25
Hydrophobic surface: 303.775	Hydrophilic surface: 196.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00096444
ASINEX-ZINC00238518