MMsINC Database Search


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

MMsINC code: MMs02182790

Type: Neutral
Formula: C₂₂H₂₀O₃S

SMILES:

S(C)c1ccc(cc1)C(O)(CC(O)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20O3S/c1-26-20-13-11-19(12-14-20)22(25,15-21(23)24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,25H,15H2,1H3,(H,23,24)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.382 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -6.24934	SlogP: 5.0976	Reactive groups: 0

Topological Properties
Globularity: 0.148854	Sterimol/B1: 2.29637	Sterimol/B2: 3.60082	Sterimol/B3: 4.79444
Sterimol/B4: 9.71921	Sterimol/L: 16.5597

Surface and Volume Properties
Accessible surface: 614.79	Positive charged surface: 305.055	Negative charged surface: 299.85	Volume: 349.375
Hydrophobic surface: 466.69	Hydrophilic surface: 148.1

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02182791
MDPI-ZINC03850478