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MMsINC code: MMs00688902

Type: Neutral
Formula: C₁₂H₁₀N₂O₅S

SMILES:

S1C(CC(=O)Nc2ccc(cc2)C(O)=O)C(=O)NC1=O

InChI:

InChI=1/C12H10N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2631 kcal/mol

Physical Properties
Molecular Weight: 294.287 g/mol	logS: -3.19485	SlogP: 1.065	Reactive groups: 0

Topological Properties
Globularity: 0.0518121	Sterimol/B1: 2.50896	Sterimol/B2: 3.10743	Sterimol/B3: 4.79069
Sterimol/B4: 5.14326	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 488.588	Positive charged surface: 250.276	Negative charged surface: 238.312	Volume: 238.125
Hydrophobic surface: 190.095	Hydrophilic surface: 298.493

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00688903
CHEMBRIDGE-ZINC01213453