MMsINC Database Search


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MMsINC code: MMs03376536

Type: Neutral
Formula: C₇H₁₄N₂O₄S

SMILES:

S(C(C(N)C(O)=O)C)CC(N)C(O)=O

InChI:

InChI=1/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5507 kcal/mol

Physical Properties
Molecular Weight: 222.265 g/mol	logS: -0.28403	SlogP: -1.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0601748	Sterimol/B1: 1.99159	Sterimol/B2: 2.78511	Sterimol/B3: 3.14793
Sterimol/B4: 5.65405	Sterimol/L: 12.7632

Surface and Volume Properties
Accessible surface: 418.93	Positive charged surface: 269.607	Negative charged surface: 149.323	Volume: 192.875
Hydrophobic surface: 100.459	Hydrophilic surface: 318.471

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.