MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02416910

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S(O)(=O)(=O)n1c2c(CCN=C2C)c2c1cc(O)cc2

InChI:

InChI=1/C12H12N2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14(12)19(16,17)18/h2-3,6,15H,4-5H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4854 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -2.08314	SlogP: 0.79717	Reactive groups: 0

Topological Properties
Globularity: 0.0538277	Sterimol/B1: 2.62191	Sterimol/B2: 3.46811	Sterimol/B3: 3.91289
Sterimol/B4: 6.32254	Sterimol/L: 12.2396

Surface and Volume Properties
Accessible surface: 441.941	Positive charged surface: 254.839	Negative charged surface: 181.649	Volume: 227.875
Hydrophobic surface: 270.474	Hydrophilic surface: 171.467

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02416911
NCID-ZINC04934043