MMsINC Database Search


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MMsINC code: MMs03724469

Type: Neutral
Formula: C₅H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8221 kcal/mol

Physical Properties
Molecular Weight: 165.213 g/mol	logS: 0.1344	SlogP: -0.8331	Reactive groups: 0

Topological Properties
Globularity: 0.0723785	Sterimol/B1: 2.84002	Sterimol/B2: 3.04833	Sterimol/B3: 3.12265
Sterimol/B4: 3.8906	Sterimol/L: 11.4785

Surface and Volume Properties
Accessible surface: 345.494	Positive charged surface: 238.548	Negative charged surface: 106.946	Volume: 144.375
Hydrophobic surface: 160.024	Hydrophilic surface: 185.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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.