MMsINC Database Search


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MMsINC code: MMs03089807

Type: Neutral
Formula: C₅H₉NO₂S

SMILES:

S1CC(NCC1)C(O)=O

InChI:

InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7218 kcal/mol

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.49404	SlogP: -0.224	Reactive groups: 0

Topological Properties
Globularity: 0.13107	Sterimol/B1: 2.32263	Sterimol/B2: 2.60518	Sterimol/B3: 3.18712
Sterimol/B4: 4.87976	Sterimol/L: 10.0952

Surface and Volume Properties
Accessible surface: 306.995	Positive charged surface: 209.761	Negative charged surface: 97.2337	Volume: 129
Hydrophobic surface: 147.881	Hydrophilic surface: 159.114

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.