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MMsINC code: MMs03495275

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.407 kcal/mol

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

Topological Properties
Globularity: 0.0943599	Sterimol/B1: 3.3036	Sterimol/B2: 3.47322	Sterimol/B3: 4.98275
Sterimol/B4: 5.16327	Sterimol/L: 11.9974

Surface and Volume Properties
Accessible surface: 429.123	Positive charged surface: 205.283	Negative charged surface: 223.84	Volume: 198.25
Hydrophobic surface: 177.483	Hydrophilic surface: 251.64

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

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Parent related molecule:

MMs03495274
PUBCHEM-ZINC06020178