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MMsINC code: MMs01626175

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H12N2O4S/c1-9-5-6-12(14-8-9)15-20(18,19)11-4-2-3-10(7-11)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6838 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.22971	SlogP: 1.88902	Reactive groups: 0

Topological Properties
Globularity: 0.116443	Sterimol/B1: 3.0746	Sterimol/B2: 3.84457	Sterimol/B3: 4.54201
Sterimol/B4: 7.24102	Sterimol/L: 12.3406

Surface and Volume Properties
Accessible surface: 480.152	Positive charged surface: 258.906	Negative charged surface: 221.246	Volume: 249.875
Hydrophobic surface: 300.468	Hydrophilic surface: 179.684

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

MMs01626176
ENAMINE-ZINC05601587