MMsINC Database Search


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

MMsINC code: MMs00262653

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C12H14N2O4S/c1-2-7-13-11(15)8-14-12(16)9-5-3-4-6-10(9)19(14,17)18/h3-6H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9206 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.52802	SlogP: 0.3573	Reactive groups: 0

Topological Properties
Globularity: 0.061608	Sterimol/B1: 2.45056	Sterimol/B2: 3.37699	Sterimol/B3: 4.60677
Sterimol/B4: 5.11792	Sterimol/L: 16.5641

Surface and Volume Properties
Accessible surface: 492.41	Positive charged surface: 284.455	Negative charged surface: 207.955	Volume: 242.5
Hydrophobic surface: 321.999	Hydrophilic surface: 170.411

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.