MMsINC Database Search


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MMsINC code: MMs02237285

Type: Ionized
Formula: C₉H₉O₂S₂-

SMILES:

S(SCC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H10O2S2/c1-2-12-13-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2575 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -4.06714	SlogP: 1.8103	Reactive groups: 1

Topological Properties
Globularity: 0.111901	Sterimol/B1: 3.25792	Sterimol/B2: 3.72259	Sterimol/B3: 4.23622
Sterimol/B4: 4.29366	Sterimol/L: 11.3201

Surface and Volume Properties
Accessible surface: 386.999	Positive charged surface: 176.832	Negative charged surface: 210.167	Volume: 191.25
Hydrophobic surface: 265.516	Hydrophilic surface: 121.483

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:

MMs02237284
NCID-ZINC01579486