MMsINC Database Search


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

MMsINC code: MMs00070818

Type: Neutral
Formula: C₁₀H₆O₃S

SMILES:

S1C(=Cc2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C10H6O3S/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6329 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.83153	SlogP: 1.9991	Reactive groups: 0

Topological Properties
Globularity: 0.0102572	Sterimol/B1: 2.49857	Sterimol/B2: 2.78334	Sterimol/B3: 2.81198
Sterimol/B4: 5.96698	Sterimol/L: 12.2963

Surface and Volume Properties
Accessible surface: 372.069	Positive charged surface: 166.574	Negative charged surface: 205.495	Volume: 173
Hydrophobic surface: 190.959	Hydrophilic surface: 181.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00070819
ASINEX-ZINC00079372