MMsINC Database Search


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

MMsINC code: MMs02044435

Type: Neutral
Formula: C₁₇H₁₄O₅S

SMILES:

S(Oc1cc2c(OC(=O)C(c3ccccc3)=C2C)cc1)(=O)(=O)C

InChI:

InChI=1/C17H14O5S/c1-11-14-10-13(22-23(2,19)20)8-9-15(14)21-17(18)16(11)12-6-4-3-5-7-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.943 kcal/mol

Physical Properties
Molecular Weight: 330.36 g/mol	logS: -5.15236	SlogP: 2.8747	Reactive groups: 0

Topological Properties
Globularity: 0.0570928	Sterimol/B1: 2.53652	Sterimol/B2: 2.82934	Sterimol/B3: 4.34227
Sterimol/B4: 6.19683	Sterimol/L: 16.1373

Surface and Volume Properties
Accessible surface: 523.467	Positive charged surface: 254.292	Negative charged surface: 269.175	Volume: 285.625
Hydrophobic surface: 387.743	Hydrophilic surface: 135.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.