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MMsINC code: MMs00271795

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S1C(Nc2cc(ccc2)C)C(=O)N(CC(O)=O)C1=O

InChI:

InChI=1/C12H12N2O4S/c1-7-3-2-4-8(5-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1899 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -3.1824	SlogP: 1.51302	Reactive groups: 0

Topological Properties
Globularity: 0.0634511	Sterimol/B1: 2.04496	Sterimol/B2: 3.27295	Sterimol/B3: 4.0844
Sterimol/B4: 6.35265	Sterimol/L: 14.9018

Surface and Volume Properties
Accessible surface: 477.35	Positive charged surface: 259.483	Negative charged surface: 217.867	Volume: 240.125
Hydrophobic surface: 254.167	Hydrophilic surface: 223.183

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00271796
ASINEX-ZINC02455806