MMsINC Database Search


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MMsINC code: MMs02250664

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1467 kcal/mol

Physical Properties
Molecular Weight: 178.212 g/mol	logS: -0.54818	SlogP: -1.3832	Reactive groups: 0

Topological Properties
Globularity: 0.0520859	Sterimol/B1: 2.7422	Sterimol/B2: 2.98132	Sterimol/B3: 3.03274
Sterimol/B4: 4.05879	Sterimol/L: 12.3847

Surface and Volume Properties
Accessible surface: 367.176	Positive charged surface: 243.492	Negative charged surface: 123.683	Volume: 152.375
Hydrophobic surface: 85.3073	Hydrophilic surface: 281.8687

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.