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MMsINC code: MMs03133790

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6474 kcal/mol

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

Topological Properties
Globularity: 0.0527635	Sterimol/B1: 3.0026	Sterimol/B2: 3.11629	Sterimol/B3: 3.16538
Sterimol/B4: 5.43841	Sterimol/L: 14.7787

Surface and Volume Properties
Accessible surface: 463.409	Positive charged surface: 303.671	Negative charged surface: 159.738	Volume: 213.125
Hydrophobic surface: 208.567	Hydrophilic surface: 254.842

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

MMs03133791
PUBCHEM-ZINC04557150