MMsINC Database Search


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MMsINC code: MMs02893508

Type: Neutral
Formula: C₅H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.356 kcal/mol

Physical Properties
Molecular Weight: 165.213 g/mol	logS: -0.06708	SlogP: -0.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0573669	Sterimol/B1: 2.78701	Sterimol/B2: 3.02315	Sterimol/B3: 3.52297
Sterimol/B4: 3.54195	Sterimol/L: 12.4041

Surface and Volume Properties
Accessible surface: 362.127	Positive charged surface: 254.854	Negative charged surface: 107.273	Volume: 149.625
Hydrophobic surface: 134.215	Hydrophilic surface: 227.912

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.