MMsINC Database Search


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MMsINC code: MMs03221073

Type: Neutral
Formula: C₈H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C8H16N2O4S/c9-1-2-15-4-5(7(11)12)3-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(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)=38.0348 kcal/mol

Physical Properties
Molecular Weight: 236.292 g/mol	logS: 0.08493	SlogP: -0.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0745709	Sterimol/B1: 3.52212	Sterimol/B2: 3.53424	Sterimol/B3: 3.62939
Sterimol/B4: 4.39221	Sterimol/L: 14.9555

Surface and Volume Properties
Accessible surface: 455.609	Positive charged surface: 320.855	Negative charged surface: 134.754	Volume: 210.375
Hydrophobic surface: 147.814	Hydrophilic surface: 307.795

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.