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MMsINC code: MMs03495272

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S(C(C(O)=O)C)CC(N)C(O)=O

InChI:

InChI=1/C6H11NO4S/c1-3(5(8)9)12-2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7183 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: -0.59267	SlogP: -0.3954	Reactive groups: 0

Topological Properties
Globularity: 0.0681159	Sterimol/B1: 1.98826	Sterimol/B2: 2.86209	Sterimol/B3: 2.98939
Sterimol/B4: 5.42787	Sterimol/L: 12.2231

Surface and Volume Properties
Accessible surface: 377.169	Positive charged surface: 227.794	Negative charged surface: 149.375	Volume: 164.625
Hydrophobic surface: 99.736	Hydrophilic surface: 277.433

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03495273
PUBCHEM-ZINC06020176