MMsINC Database Search


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

MMsINC code: MMs03537251

Type: Neutral
Formula: C₁₁H₁₆N₂O₄S

SMILES:

S(CC(N)C(O)=O)c1cc(cc(O)c1O)CCN

InChI:

InChI=1/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7795 kcal/mol

Physical Properties
Molecular Weight: 272.325 g/mol	logS: -1.09597	SlogP: 0.10297	Reactive groups: 0

Topological Properties
Globularity: 0.0823015	Sterimol/B1: 2.90287	Sterimol/B2: 3.60864	Sterimol/B3: 4.51675
Sterimol/B4: 6.48359	Sterimol/L: 11.9207

Surface and Volume Properties
Accessible surface: 501.833	Positive charged surface: 338.509	Negative charged surface: 163.325	Volume: 241.875
Hydrophobic surface: 170.43	Hydrophilic surface: 331.403

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03537252
PUBCHEM-ZINC06091265