MMsINC Database Search


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MMsINC code: MMs02878683

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0815 kcal/mol

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

Topological Properties
Globularity: 0.447521	Sterimol/B1: 2.09599	Sterimol/B2: 2.75887	Sterimol/B3: 4.51683
Sterimol/B4: 5.22886	Sterimol/L: 8.81035

Surface and Volume Properties
Accessible surface: 318.229	Positive charged surface: 231.924	Negative charged surface: 86.305	Volume: 147
Hydrophobic surface: 156.201	Hydrophilic surface: 162.028

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.