MMsINC Database Search


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

MMsINC code: MMs00399336

Type: Neutral
Formula: C₁₀H₁₈N₂O₄S

SMILES:

S(CCC(NC(=O)C)C(=O)NCC(OC)=O)C

InChI:

InChI=1/C10H18N2O4S/c1-7(13)12-8(4-5-17-3)10(15)11-6-9(14)16-2/h8H,4-6H2,1-3H3,(H,11,15)(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8613 kcal/mol

Physical Properties
Molecular Weight: 262.33 g/mol	logS: -1.54486	SlogP: -0.4666	Reactive groups: 1

Topological Properties
Globularity: 0.0443748	Sterimol/B1: 2.40013	Sterimol/B2: 3.12208	Sterimol/B3: 3.15854
Sterimol/B4: 8.71333	Sterimol/L: 15.6619

Surface and Volume Properties
Accessible surface: 520.367	Positive charged surface: 360.975	Negative charged surface: 159.391	Volume: 244.125
Hydrophobic surface: 356.862	Hydrophilic surface: 163.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.