MMsINC Database Search


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MMsINC code: MMs01269097

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC

InChI:

InChI=1/C12H16N2O4S/c1-13-12(15)10-3-2-4-11(9-10)19(16,17)14-5-7-18-8-6-14/h2-4,9H,5-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4791 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -1.73605	SlogP: 0.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0612948	Sterimol/B1: 2.7204	Sterimol/B2: 3.1519	Sterimol/B3: 4.50446
Sterimol/B4: 6.3683	Sterimol/L: 14.8265

Surface and Volume Properties
Accessible surface: 489.928	Positive charged surface: 340.643	Negative charged surface: 149.285	Volume: 250.75
Hydrophobic surface: 373.479	Hydrophilic surface: 116.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.