MMsINC Database Search


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

MMsINC code: MMs03452366

Type: Neutral
Formula: C₁₆H₁₂O₅S

SMILES:

S(CCO)c1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12O5S/c17-5-6-22-11-7-10(18)12-13(16(11)21)15(20)9-4-2-1-3-8(9)14(12)19/h1-4,7,17-18,21H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3755 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -3.97996	SlogP: 1.9576	Reactive groups: 0

Topological Properties
Globularity: 0.00814282	Sterimol/B1: 2.36051	Sterimol/B2: 2.39281	Sterimol/B3: 4.13051
Sterimol/B4: 4.93146	Sterimol/L: 17.2292

Surface and Volume Properties
Accessible surface: 516.864	Positive charged surface: 315.48	Negative charged surface: 201.384	Volume: 271.625
Hydrophobic surface: 292.506	Hydrophilic surface: 224.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.