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MMsINC code: MMs02442018

Type: Neutral
Formula: C₆H₁₁NO₂S

SMILES:

S1CNC(C(O)=O)C1(C)C

InChI:

InChI=1/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7872 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.85396	SlogP: 0.5121	Reactive groups: 0

Topological Properties
Globularity: 0.344637	Sterimol/B1: 2.21019	Sterimol/B2: 2.43535	Sterimol/B3: 4.28007
Sterimol/B4: 5.96571	Sterimol/L: 8.83679

Surface and Volume Properties
Accessible surface: 323.403	Positive charged surface: 205.92	Negative charged surface: 117.483	Volume: 146.125
Hydrophobic surface: 130.77	Hydrophilic surface: 192.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02442019
NCID-ZINC05105765