MMsINC Database Search


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MMsINC code: MMs03219562

Type: Ionized
Formula: C₇H₉NO₅S-2

SMILES:

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

InChI:

InChI=1/C7H11NO5S/c1-4(9)8-5(7(12)13)2-14-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0378 kcal/mol

Physical Properties
Molecular Weight: 219.217 g/mol	logS: -1.27493	SlogP: -3.2759	Reactive groups: 0

Topological Properties
Globularity: 0.10869	Sterimol/B1: 2.50164	Sterimol/B2: 2.83965	Sterimol/B3: 3.74492
Sterimol/B4: 7.31368	Sterimol/L: 11.9547

Surface and Volume Properties
Accessible surface: 410.249	Positive charged surface: 186.969	Negative charged surface: 223.28	Volume: 181
Hydrophobic surface: 162.005	Hydrophilic surface: 248.244

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

search links for this molecule:

Parent related molecule:

MMs03219561
PUBCHEM-ZINC05167323