MMsINC Database Search


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MMsINC code: MMs02322179

Type: Ionized
Formula: C₆H₅O₆S-3

SMILES:

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

InChI:

InChI=1/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8682 kcal/mol

Physical Properties
Molecular Weight: 205.166 g/mol	logS: -1.23321	SlogP: -4.272	Reactive groups: 0

Topological Properties
Globularity: 0.130956	Sterimol/B1: 2.7249	Sterimol/B2: 3.50344	Sterimol/B3: 3.83633
Sterimol/B4: 4.32702	Sterimol/L: 10.7738

Surface and Volume Properties
Accessible surface: 356.891	Positive charged surface: 114.229	Negative charged surface: 242.662	Volume: 154.25
Hydrophobic surface: 68.5101	Hydrophilic surface: 288.3809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs02322178
NCID-ZINC01689746