MMsINC Database Search


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MMsINC code: MMs02362550

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2)c(NC(=O)C)cc1

InChI:

InChI=1/C12H11NO4S/c1-8(14)13-11-6-7-12(18(15,16)17)10-5-3-2-4-9(10)11/h2-7H,1H3,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3237 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.52228	SlogP: 1.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0295847	Sterimol/B1: 2.43472	Sterimol/B2: 3.44252	Sterimol/B3: 3.84537
Sterimol/B4: 6.16159	Sterimol/L: 12.593

Surface and Volume Properties
Accessible surface: 441.309	Positive charged surface: 208.745	Negative charged surface: 220.886	Volume: 223.5
Hydrophobic surface: 287.661	Hydrophilic surface: 153.648

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

MMs02362551
NCID-ZINC01752229