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MMsINC code: MMs03219589

Type: Neutral
Formula: C₈H₁₃NO₆S

SMILES:

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

InChI:

InChI=1/C8H13NO6S/c1-5(10)9-6(8(13)14)4-16(15)3-2-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9232 kcal/mol

Physical Properties
Molecular Weight: 251.259 g/mol	logS: 0.09528	SlogP: -1.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0573526	Sterimol/B1: 2.14818	Sterimol/B2: 2.44041	Sterimol/B3: 3.89645
Sterimol/B4: 7.64889	Sterimol/L: 13.9427

Surface and Volume Properties
Accessible surface: 462.419	Positive charged surface: 280.428	Negative charged surface: 181.991	Volume: 208
Hydrophobic surface: 201.294	Hydrophilic surface: 261.125

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03219590
PUBCHEM-ZINC05167357