MMsINC Database Search


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MMsINC code: MMs00449322

Type: Neutral
Formula: C₅H₁₂N₂O₃S

SMILES:

S(=O)(=[NH])(CCC(N)C(O)=O)C

InChI:

InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9223 kcal/mol

Physical Properties
Molecular Weight: 180.228 g/mol	logS: 0.27991	SlogP: -1.0995	Reactive groups: 0

Topological Properties
Globularity: 0.126752	Sterimol/B1: 2.56908	Sterimol/B2: 3.77128	Sterimol/B3: 3.94452
Sterimol/B4: 4.24181	Sterimol/L: 11.6368

Surface and Volume Properties
Accessible surface: 362.203	Positive charged surface: 219.438	Negative charged surface: 142.765	Volume: 153.5
Hydrophobic surface: 138.286	Hydrophilic surface: 223.917

Pharmacophoric Properties
Hydrogen bond donors: 4	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.