MMsINC Database Search


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MMsINC code: MMs03482649

Type: Ionized
Formula: C₈H₇O₄S-

SMILES:

Sc1cc(cc(O)c1OC)C(=O)[O-]

InChI:

InChI=1/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6591 kcal/mol

Physical Properties
Molecular Weight: 199.206 g/mol	logS: -2.32114	SlogP: 0.053	Reactive groups: 0

Topological Properties
Globularity: 0.0520229	Sterimol/B1: 2.1244	Sterimol/B2: 3.37797	Sterimol/B3: 4.28253
Sterimol/B4: 4.86713	Sterimol/L: 11.3125

Surface and Volume Properties
Accessible surface: 361.582	Positive charged surface: 178	Negative charged surface: 183.582	Volume: 167
Hydrophobic surface: 173.279	Hydrophilic surface: 188.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03482648
PUBCHEM-ZINC05998633