MMsINC Database Search


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MMsINC code: MMs00484518

Type: Neutral
Formula: C₈H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9118 kcal/mol

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

Topological Properties
Globularity: 0.102766	Sterimol/B1: 2.2522	Sterimol/B2: 3.01264	Sterimol/B3: 3.67727
Sterimol/B4: 8.00328	Sterimol/L: 13.3408

Surface and Volume Properties
Accessible surface: 456.954	Positive charged surface: 300.287	Negative charged surface: 156.667	Volume: 212
Hydrophobic surface: 196.781	Hydrophilic surface: 260.173

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

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Ions/Tautomers related molecules: no related molecules available.