MMsINC Database Search


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

MMsINC code: MMs00482546

Type: Neutral
Formula: C₈H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3281 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -0.97117	SlogP: -0.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0803439	Sterimol/B1: 2.23274	Sterimol/B2: 2.54145	Sterimol/B3: 3.54751
Sterimol/B4: 8.33247	Sterimol/L: 12.6557

Surface and Volume Properties
Accessible surface: 445.769	Positive charged surface: 280.979	Negative charged surface: 164.79	Volume: 207.875
Hydrophobic surface: 207.7	Hydrophilic surface: 238.069

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