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MMsINC code: MMs00056167

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S1(=O)(=O)CC(NCC(O)=O)CC1

InChI:

InChI=1/C6H11NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7756 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: 0.1849	SlogP: -1.1523	Reactive groups: 0

Topological Properties
Globularity: 0.108241	Sterimol/B1: 2.34837	Sterimol/B2: 2.9557	Sterimol/B3: 3.05362
Sterimol/B4: 4.80583	Sterimol/L: 11.8811

Surface and Volume Properties
Accessible surface: 368.017	Positive charged surface: 214.104	Negative charged surface: 153.913	Volume: 157.875
Hydrophobic surface: 172.079	Hydrophilic surface: 195.938

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00056168
APOLLO-ZINC03865776