MMsINC Database Search


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MMsINC code: MMs03607636

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

[SH+](CCC([NH-])C(O)=O)C

InChI:

InChI=1/C5H10NO2S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3005 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.36198	SlogP: -0.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0952099	Sterimol/B1: 2.86061	Sterimol/B2: 2.89866	Sterimol/B3: 3.24505
Sterimol/B4: 4.06498	Sterimol/L: 11.6591

Surface and Volume Properties
Accessible surface: 340.937	Positive charged surface: 214.551	Negative charged surface: 126.386	Volume: 139.375
Hydrophobic surface: 153.652	Hydrophilic surface: 187.285

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