MMsINC Database Search


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MMsINC code: MMs03854632

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0301 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -0.60833	SlogP: -0.2795	Reactive groups: 1

Topological Properties
Globularity: 0.0544761	Sterimol/B1: 2.66442	Sterimol/B2: 3.06562	Sterimol/B3: 3.08595
Sterimol/B4: 4.02652	Sterimol/L: 12.6513

Surface and Volume Properties
Accessible surface: 373.799	Positive charged surface: 235.007	Negative charged surface: 138.792	Volume: 160.5
Hydrophobic surface: 165.432	Hydrophilic surface: 208.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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.