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MMsINC code: MMs03704997

Type: Ionized
Formula: C₉H₁₃NO₅S-2

SMILES:

S1C(C)(C)C(NC1C(C(=O)[O-])CO)C(=O)[O-]

InChI:

InChI=1/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/p-2/t4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1182 kcal/mol

Physical Properties
Molecular Weight: 247.271 g/mol	logS: -1.09987	SlogP: -3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.167121	Sterimol/B1: 2.81204	Sterimol/B2: 2.96068	Sterimol/B3: 4.08168
Sterimol/B4: 5.71774	Sterimol/L: 11.3685

Surface and Volume Properties
Accessible surface: 404.964	Positive charged surface: 207.474	Negative charged surface: 197.491	Volume: 207.375
Hydrophobic surface: 163.492	Hydrophilic surface: 241.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs03704996
PUBCHEM-ZINC06394554