MMsINC Database Search


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MMsINC code: MMs00105928

Type: Neutral
Formula: C₁₁H₁₀N₂O₄S

SMILES:

S(=O)(=O)(NCC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C11H10N2O4S/c14-10(15)7-13-18(16,17)9-5-1-3-8-4-2-6-12-11(8)9/h1-6,13H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1333 kcal/mol

Physical Properties
Molecular Weight: 266.277 g/mol	logS: -1.80724	SlogP: 0.5977	Reactive groups: 0

Topological Properties
Globularity: 0.107697	Sterimol/B1: 2.17328	Sterimol/B2: 3.49151	Sterimol/B3: 4.7182
Sterimol/B4: 7.0074	Sterimol/L: 11.8635

Surface and Volume Properties
Accessible surface: 432.792	Positive charged surface: 223.607	Negative charged surface: 203.649	Volume: 217.875
Hydrophobic surface: 242.821	Hydrophilic surface: 189.971

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00105929
ASINEX-ZINC00275698