MMsINC Database Search


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MMsINC code: MMs02740555

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4628 kcal/mol

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

Topological Properties
Globularity: 0.10569	Sterimol/B1: 2.53294	Sterimol/B2: 4.49359	Sterimol/B3: 4.61621
Sterimol/B4: 4.84656	Sterimol/L: 15.2627

Surface and Volume Properties
Accessible surface: 495.219	Positive charged surface: 286.185	Negative charged surface: 209.035	Volume: 251.5
Hydrophobic surface: 300.788	Hydrophilic surface: 194.431

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

MMs02740556
PUBCHEM-ZINC00874682