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MMsINC code: MMs03714739

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S(CC(NC(O)=O)C(O)=O)CC

InChI:

InChI=1/C6H11NO4S/c1-2-12-3-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.68915 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: -0.74253	SlogP: 0.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0660681	Sterimol/B1: 2.78644	Sterimol/B2: 2.9107	Sterimol/B3: 4.03401
Sterimol/B4: 5.34467	Sterimol/L: 11.3876

Surface and Volume Properties
Accessible surface: 390.62	Positive charged surface: 247.696	Negative charged surface: 142.924	Volume: 166.75
Hydrophobic surface: 141.473	Hydrophilic surface: 249.147

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03714740
PUBCHEM-ZINC06411535