MMsINC Database Search


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

MMsINC code: MMs01230530

Type: Neutral
Formula: C₂₁H₁₅O₃S-

SMILES:

S(CC(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16O3S/c22-19(14-25-20-9-5-4-8-18(20)21(23)24)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3064 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -7.16176	SlogP: 3.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0502952	Sterimol/B1: 3.01857	Sterimol/B2: 3.42397	Sterimol/B3: 4.81703
Sterimol/B4: 5.54413	Sterimol/L: 18.8071

Surface and Volume Properties
Accessible surface: 608.42	Positive charged surface: 282.868	Negative charged surface: 321.246	Volume: 331
Hydrophobic surface: 474.604	Hydrophilic surface: 133.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs01230531
ENAMINE-ZINC00440803