MMsINC Database Search


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MMsINC code: MMs03494995

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S(CC1CC1(N)C(O)=O)C

InChI:

InChI=1/C6H11NO2S/c1-10-3-4-2-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7594 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.69656	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.127775	Sterimol/B1: 2.89497	Sterimol/B2: 3.72511	Sterimol/B3: 3.89598
Sterimol/B4: 3.90793	Sterimol/L: 11.1358

Surface and Volume Properties
Accessible surface: 353.545	Positive charged surface: 217.653	Negative charged surface: 135.892	Volume: 152.125
Hydrophobic surface: 157.609	Hydrophilic surface: 195.936

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.