MMsINC Database Search


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MMsINC code: MMs01991403

Type: Ionized
Formula: C₁₀H₅O₃S₂-

SMILES:

s1c(ccc1C(=O)[O-])-c1sc(cc1)C=O

InChI:

InChI=1/C10H6O3S2/c11-5-6-1-2-7(14-6)8-3-4-9(15-8)10(12)13/h1-5H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.229 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -3.59816	SlogP: 1.6526	Reactive groups: 1

Topological Properties
Globularity: 2.48727e-06	Sterimol/B1: 2.17797	Sterimol/B2: 2.19245	Sterimol/B3: 2.61231
Sterimol/B4: 4.92288	Sterimol/L: 14.1103

Surface and Volume Properties
Accessible surface: 399.576	Positive charged surface: 149.835	Negative charged surface: 249.741	Volume: 192.5
Hydrophobic surface: 244.978	Hydrophilic surface: 154.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01991402
IFLAB-ZINC02458579