MMsINC Database Search


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MMsINC code: MMs00371032

Type: Neutral
Formula: C₈H₁₅NO₅S

SMILES:

S1(=O)(=O)CC(NC(CC)C(O)=O)C(O)C1

InChI:

InChI=1/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4071 kcal/mol

Physical Properties
Molecular Weight: 237.276 g/mol	logS: 0.06023	SlogP: -1.4029	Reactive groups: 0

Topological Properties
Globularity: 0.134761	Sterimol/B1: 2.31469	Sterimol/B2: 2.769	Sterimol/B3: 3.71586
Sterimol/B4: 6.53285	Sterimol/L: 10.6156

Surface and Volume Properties
Accessible surface: 415.707	Positive charged surface: 246.099	Negative charged surface: 169.608	Volume: 197.875
Hydrophobic surface: 185.052	Hydrophilic surface: 230.655

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00371033
ASINEX-ZINC04793240