MMsINC Database Search


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

MMsINC code: MMs03219573

Type: Ionized
Formula: C₁₀H₁₆NO₆S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])CCC(OCCO)=O

InChI:

InChI=1/C10H17NO6S/c1-7(13)11-8(10(15)16)6-18-5-2-9(14)17-4-3-12/h8,12H,2-6H2,1H3,(H,11,13)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.539 kcal/mol

Physical Properties
Molecular Weight: 278.305 g/mol	logS: -1.10619	SlogP: -2.1002	Reactive groups: 1

Topological Properties
Globularity: 0.0402787	Sterimol/B1: 2.36848	Sterimol/B2: 2.96122	Sterimol/B3: 3.76845
Sterimol/B4: 7.67686	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 524.215	Positive charged surface: 328.029	Negative charged surface: 196.186	Volume: 242.375
Hydrophobic surface: 292.12	Hydrophilic surface: 232.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03219572
PUBCHEM-ZINC05167338