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MMsINC code: MMs00056165

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.284 kcal/mol

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

Topological Properties
Globularity: 0.100782	Sterimol/B1: 2.39506	Sterimol/B2: 3.02128	Sterimol/B3: 3.32705
Sterimol/B4: 4.90412	Sterimol/L: 11.7256

Surface and Volume Properties
Accessible surface: 366.364	Positive charged surface: 214.191	Negative charged surface: 152.173	Volume: 159
Hydrophobic surface: 171.353	Hydrophilic surface: 195.011

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

MMs00056166
APOLLO-ZINC03865775