MMsINC Database Search


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MMsINC code: MMs00449022

Type: Neutral
Formula: C₆H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3327 kcal/mol

Physical Properties
Molecular Weight: 192.239 g/mol	logS: -0.15505	SlogP: -0.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0753363	Sterimol/B1: 2.73528	Sterimol/B2: 3.08829	Sterimol/B3: 3.46747
Sterimol/B4: 4.86351	Sterimol/L: 12.3878

Surface and Volume Properties
Accessible surface: 395.895	Positive charged surface: 251.933	Negative charged surface: 143.961	Volume: 170.625
Hydrophobic surface: 158.607	Hydrophilic surface: 237.288

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.