MMsINC Database Search


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MMsINC code: MMs02331433

Type: Ionized
Formula: C₁₀H₈O₄S-2

SMILES:

S(C(C(=O)[O-])c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7472 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.8629	SlogP: -0.9438	Reactive groups: 0

Topological Properties
Globularity: 0.142339	Sterimol/B1: 2.93863	Sterimol/B2: 3.49619	Sterimol/B3: 4.18955
Sterimol/B4: 5.10551	Sterimol/L: 12.927

Surface and Volume Properties
Accessible surface: 408.777	Positive charged surface: 159.445	Negative charged surface: 249.332	Volume: 196.125
Hydrophobic surface: 216.759	Hydrophilic surface: 192.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02331432
NCID-ZINC01702043