MMsINC Database Search


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MMsINC code: MMs03714747

Type: Neutral
Formula: C₅H₁₀NO₂S-

SMILES:

S(CC([NH-])C(O)=O)CC

InChI:

InChI=1/C5H10NO2S/c1-2-9-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0986 kcal/mol

Physical Properties
Molecular Weight: 148.206 g/mol	logS: -0.62122	SlogP: 0.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0703794	Sterimol/B1: 2.89547	Sterimol/B2: 3.07763	Sterimol/B3: 3.1444
Sterimol/B4: 3.96448	Sterimol/L: 11.4806

Surface and Volume Properties
Accessible surface: 342.423	Positive charged surface: 214.759	Negative charged surface: 127.664	Volume: 138.5
Hydrophobic surface: 149.833	Hydrophilic surface: 192.59

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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.