MMsINC Database Search


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MMsINC code: MMs02356948

Type: Ionized
Formula: C₁₀H₇O₂S₂-

SMILES:

s1cc(Cc2ccsc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C10H8O2S2/c11-10(12)9-6-14-5-8(9)3-7-1-2-13-4-7/h1-2,4-6H,3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4615 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.72516	SlogP: 1.76387	Reactive groups: 0

Topological Properties
Globularity: 0.147955	Sterimol/B1: 3.26366	Sterimol/B2: 3.42331	Sterimol/B3: 3.81417
Sterimol/B4: 4.70024	Sterimol/L: 11.125

Surface and Volume Properties
Accessible surface: 387.28	Positive charged surface: 136.142	Negative charged surface: 251.138	Volume: 192.125
Hydrophobic surface: 303.105	Hydrophilic surface: 84.175

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

MMs02356947
NCID-ZINC01734668