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MMsINC code: MMs03505697

Type: Ionized
Formula: C₈H₁₁NO₅S-2

SMILES:

S(C(C(=O)[O-])C)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C8H13NO5S/c1-4(7(11)12)15-3-6(8(13)14)9-5(2)10/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6285 kcal/mol

Physical Properties
Molecular Weight: 233.244 g/mol	logS: -1.60214	SlogP: -2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.160054	Sterimol/B1: 2.00904	Sterimol/B2: 4.16816	Sterimol/B3: 5.207
Sterimol/B4: 5.63956	Sterimol/L: 11.7125

Surface and Volume Properties
Accessible surface: 425.754	Positive charged surface: 204.812	Negative charged surface: 220.942	Volume: 198.5
Hydrophobic surface: 178.196	Hydrophilic surface: 247.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03505696
PUBCHEM-ZINC06035955