MMsINC Database Search


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MMsINC code: MMs03850386

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3273 kcal/mol

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

Topological Properties
Globularity: 0.0601044	Sterimol/B1: 2.77556	Sterimol/B2: 3.06863	Sterimol/B3: 3.39194
Sterimol/B4: 3.68554	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 357.873	Positive charged surface: 250.164	Negative charged surface: 107.709	Volume: 148.5
Hydrophobic surface: 133.777	Hydrophilic surface: 224.096

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.