MMsINC Database Search


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MMsINC code: MMs01298736

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCN1C(=O)CCC1=O

InChI:

InChI=1/C12H14N2O4S/c13-19(17,18)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-4H,5-8H2,(H2,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.67775 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.01309	SlogP: 0.02547	Reactive groups: 0

Topological Properties
Globularity: 0.0375049	Sterimol/B1: 2.76389	Sterimol/B2: 2.799	Sterimol/B3: 3.24935
Sterimol/B4: 5.1945	Sterimol/L: 15.5241

Surface and Volume Properties
Accessible surface: 488.099	Positive charged surface: 266.176	Negative charged surface: 221.924	Volume: 242.75
Hydrophobic surface: 277.738	Hydrophilic surface: 210.361

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

MMs01298737
ENAMINE-ZINC03184037