MMsINC Database Search


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

MMsINC code: MMs02438655

Type: Neutral
Formula: C₁₁H₁₆N₂O₇S

SMILES:

S(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(=O)(=O)C

InChI:

InChI=1/C11H16N2O7S/c1-6-4-13(11(16)12-10(6)15)9-3-7(8(5-14)19-9)20-21(2,17)18/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0938 kcal/mol

Physical Properties
Molecular Weight: 320.322 g/mol	logS: -0.86118	SlogP: -1.1059	Reactive groups: 0

Topological Properties
Globularity: 0.164473	Sterimol/B1: 3.09701	Sterimol/B2: 3.3077	Sterimol/B3: 4.82451
Sterimol/B4: 6.61158	Sterimol/L: 13.5132

Surface and Volume Properties
Accessible surface: 495.372	Positive charged surface: 285.013	Negative charged surface: 210.359	Volume: 257.375
Hydrophobic surface: 246.2	Hydrophilic surface: 249.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.