MMsINC Database Search


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

MMsINC code: MMs03459326

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S(=O)(CCC(NC(=O)C)C(O)=O)CC

InChI:

InChI=1/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4856 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.55594	SlogP: -0.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0567034	Sterimol/B1: 2.65279	Sterimol/B2: 3.42344	Sterimol/B3: 4.16939
Sterimol/B4: 5.63474	Sterimol/L: 12.6387

Surface and Volume Properties
Accessible surface: 442.321	Positive charged surface: 291.033	Negative charged surface: 151.288	Volume: 201.25
Hydrophobic surface: 258.4	Hydrophilic surface: 183.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03459327
PUBCHEM-ZINC05955794