MMsINC Database Search


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

MMsINC code: MMs02136010

Type: Neutral
Formula: C₁₂H₁₀O₂S₂

SMILES:

s1cccc1SCc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9415 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -4.10859	SlogP: 4.005	Reactive groups: 0

Topological Properties
Globularity: 0.0493632	Sterimol/B1: 2.4729	Sterimol/B2: 3.51741	Sterimol/B3: 3.69439
Sterimol/B4: 6.39135	Sterimol/L: 14.9835

Surface and Volume Properties
Accessible surface: 456.694	Positive charged surface: 218.196	Negative charged surface: 238.498	Volume: 223.875
Hydrophobic surface: 324.052	Hydrophilic surface: 132.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02136011
MAYBRIDGE-ZINC00124714