MMsINC Database Search


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MMsINC code: MMs02443579

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CC(NC1)C(OCC)=O

InChI:

InChI=1/C6H11NO2S/c1-2-9-6(8)5-3-10-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4117 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.93908	SlogP: 0.212	Reactive groups: 0

Topological Properties
Globularity: 0.0715762	Sterimol/B1: 2.6948	Sterimol/B2: 3.42814	Sterimol/B3: 3.51363
Sterimol/B4: 3.5265	Sterimol/L: 11.8675

Surface and Volume Properties
Accessible surface: 353.55	Positive charged surface: 245.097	Negative charged surface: 108.453	Volume: 151.375
Hydrophobic surface: 208.679	Hydrophilic surface: 144.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.