MMsINC Database Search


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

MMsINC code: MMs03724962

Type: Neutral
Formula: C₁₁H₁₆N₂O₅S

SMILES:

S1C(CO)C(O)C(O)C1N1C=C(CC)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O5S/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7991 kcal/mol

Physical Properties
Molecular Weight: 288.324 g/mol	logS: -1.25306	SlogP: -1.0123	Reactive groups: 0

Topological Properties
Globularity: 0.10864	Sterimol/B1: 2.64691	Sterimol/B2: 3.89887	Sterimol/B3: 4.30563
Sterimol/B4: 4.75364	Sterimol/L: 14.7617

Surface and Volume Properties
Accessible surface: 467.658	Positive charged surface: 314.64	Negative charged surface: 153.017	Volume: 242.75
Hydrophobic surface: 210.514	Hydrophilic surface: 257.144

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.