MMsINC Database Search


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MMsINC code: MMs01951175

Type: Ionized
Formula: C₈H₉O₂S₂-

SMILES:

s1c(C(=O)[O-])c(SCC)cc1C

InChI:

InChI=1/C8H10O2S2/c1-3-11-6-4-5(2)12-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0145 kcal/mol

Physical Properties
Molecular Weight: 201.29 g/mol	logS: -3.0834	SlogP: 1.53202	Reactive groups: 0

Topological Properties
Globularity: 0.0563667	Sterimol/B1: 2.61409	Sterimol/B2: 2.75442	Sterimol/B3: 3.4153
Sterimol/B4: 6.42683	Sterimol/L: 11.6963

Surface and Volume Properties
Accessible surface: 387.967	Positive charged surface: 187.013	Negative charged surface: 200.954	Volume: 176.75
Hydrophobic surface: 255.841	Hydrophilic surface: 132.126

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:

MMs01951174
IBS-ZINC05477765