MMsINC Database Search


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MMsINC code: MMs03133792

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3538 kcal/mol

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

Topological Properties
Globularity: 0.110081	Sterimol/B1: 2.3245	Sterimol/B2: 3.59168	Sterimol/B3: 3.96332
Sterimol/B4: 5.74805	Sterimol/L: 13.9658

Surface and Volume Properties
Accessible surface: 461.972	Positive charged surface: 314.867	Negative charged surface: 147.105	Volume: 213.25
Hydrophobic surface: 208.873	Hydrophilic surface: 253.099

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.