MMsINC Database Search


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MMsINC code: MMs03318916

Type: Neutral
Formula: C₅H₁₁NO₂S₂

SMILES:

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

InChI:

InChI=1/C5H11NO2S2/c1-2-9-10-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9838 kcal/mol

Physical Properties
Molecular Weight: 181.28 g/mol	logS: -1.70063	SlogP: 0.7996	Reactive groups: 1

Topological Properties
Globularity: 0.081761	Sterimol/B1: 2.9904	Sterimol/B2: 3.44864	Sterimol/B3: 3.64795
Sterimol/B4: 4.16228	Sterimol/L: 11.6268

Surface and Volume Properties
Accessible surface: 366.715	Positive charged surface: 221.088	Negative charged surface: 145.627	Volume: 160.5
Hydrophobic surface: 132.572	Hydrophilic surface: 234.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.