MMsINC Database Search


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MMsINC code: MMs02878684

Type: Neutral
Formula: C₆H₁₂NO₂S+

SMILES:

S1CC([N+](C1)(C)C)C(O)=O

InChI:

InChI=1/C6H11NO2S/c1-7(2)4-10-3-5(7)6(8)9/h5H,3-4H2,1-2H3/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1007 kcal/mol

Physical Properties
Molecular Weight: 162.233 g/mol	logS: -0.20011	SlogP: 0.2203	Reactive groups: 0

Topological Properties
Globularity: 0.447656	Sterimol/B1: 2.09579	Sterimol/B2: 2.75707	Sterimol/B3: 4.516
Sterimol/B4: 5.2297	Sterimol/L: 8.80918

Surface and Volume Properties
Accessible surface: 320.71	Positive charged surface: 235.354	Negative charged surface: 85.3555	Volume: 146.75
Hydrophobic surface: 159.641	Hydrophilic surface: 161.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.