MMsINC Database Search


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

MMsINC code: MMs03133789

Type: Neutral
Formula: C₈H₁₆N₂O₄S

SMILES:

S(CCC(N)C(=O)NC(C(O)=O)CO)C

InChI:

InChI=1/C8H16N2O4S/c1-15-3-2-5(9)7(12)10-6(4-11)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9935 kcal/mol

Physical Properties
Molecular Weight: 236.292 g/mol	logS: -0.44142	SlogP: -1.3715	Reactive groups: 0

Topological Properties
Globularity: 0.0537951	Sterimol/B1: 2.94545	Sterimol/B2: 3.1471	Sterimol/B3: 3.24901
Sterimol/B4: 5.39241	Sterimol/L: 14.8129

Surface and Volume Properties
Accessible surface: 467.792	Positive charged surface: 312.367	Negative charged surface: 155.425	Volume: 211.5
Hydrophobic surface: 212.588	Hydrophilic surface: 255.204

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.