MMsINC Database Search


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

MMsINC code: MMs02305808

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N)ccc2NC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8314 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -3.24316	SlogP: 1.0614	Reactive groups: 0

Topological Properties
Globularity: 0.036522	Sterimol/B1: 2.7805	Sterimol/B2: 2.89871	Sterimol/B3: 3.6331
Sterimol/B4: 7.862	Sterimol/L: 12.5144

Surface and Volume Properties
Accessible surface: 463.05	Positive charged surface: 233.207	Negative charged surface: 218.166	Volume: 232.125
Hydrophobic surface: 248.466	Hydrophilic surface: 214.584

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02305809
NCID-ZINC01669751