MMsINC Database Search


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MMsINC code: MMs02368679

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

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

InChI:

InChI=1/C6H13NO2S/c1-4(3-10-2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4858 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.67316	SlogP: 0.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0846758	Sterimol/B1: 2.08057	Sterimol/B2: 2.94559	Sterimol/B3: 3.01741
Sterimol/B4: 5.76048	Sterimol/L: 11.7385

Surface and Volume Properties
Accessible surface: 356.964	Positive charged surface: 221.647	Negative charged surface: 135.317	Volume: 156.125
Hydrophobic surface: 169.029	Hydrophilic surface: 187.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.