MMsINC Database Search


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MMsINC code: MMs03854674

Type: Ionized
Formula: C₉H₁₆NO₅S-

SMILES:

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

InChI:

InChI=1/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7932 kcal/mol

Physical Properties
Molecular Weight: 250.295 g/mol	logS: -0.81533	SlogP: -2.2825	Reactive groups: 0

Topological Properties
Globularity: 0.041493	Sterimol/B1: 2.37209	Sterimol/B2: 2.61056	Sterimol/B3: 3.64794
Sterimol/B4: 7.53264	Sterimol/L: 15.091

Surface and Volume Properties
Accessible surface: 479.843	Positive charged surface: 302.829	Negative charged surface: 177.014	Volume: 223.375
Hydrophobic surface: 245.394	Hydrophilic surface: 234.449

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

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:

MMs03854673
PUBCHEM-ZINC06761360