MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02747226

Type: Ionized
Formula: C₁₂H₉O₂S₂-

SMILES:

s1cccc1SCc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H10O2S2/c13-12(14)10-5-2-1-4-9(10)8-16-11-6-3-7-15-11/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8498 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -4.36904	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.0280633	Sterimol/B1: 2.58974	Sterimol/B2: 2.71099	Sterimol/B3: 3.4517
Sterimol/B4: 6.16778	Sterimol/L: 14.2105

Surface and Volume Properties
Accessible surface: 433.578	Positive charged surface: 171.348	Negative charged surface: 262.23	Volume: 221.375
Hydrophobic surface: 332.093	Hydrophilic surface: 101.485

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:

MMs02747225
PUBCHEM-ZINC00974402