MMsINC Database Search


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MMsINC code: MMs02376974

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1779 kcal/mol

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

Topological Properties
Globularity: 0.0751468	Sterimol/B1: 2.53958	Sterimol/B2: 3.33903	Sterimol/B3: 3.35952
Sterimol/B4: 3.47617	Sterimol/L: 11.9639

Surface and Volume Properties
Accessible surface: 356.827	Positive charged surface: 249.231	Negative charged surface: 107.596	Volume: 148.75
Hydrophobic surface: 210.115	Hydrophilic surface: 146.712

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.