MMsINC Database Search


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

MMsINC code: MMs01420066

Type: Neutral
Formula: C₂₂H₂₆O₃S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1ccc(cc1)C(CC)C)=O)C

InChI:

InChI=1/C22H26O3S/c1-4-15(3)16-6-8-17(9-7-16)19(23)13-25-22(24)21-12-18-11-14(2)5-10-20(18)26-21/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7869 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -7.29614	SlogP: 5.42604	Reactive groups: 0

Topological Properties
Globularity: 0.0163772	Sterimol/B1: 2.38989	Sterimol/B2: 2.91428	Sterimol/B3: 4.83632
Sterimol/B4: 5.16205	Sterimol/L: 22.6461

Surface and Volume Properties
Accessible surface: 676.076	Positive charged surface: 430.152	Negative charged surface: 245.924	Volume: 368.625
Hydrophobic surface: 537.046	Hydrophilic surface: 139.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.