MMsINC Database Search


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

MMsINC code: MMs03133428

Type: Neutral
Formula: C₂₅H₂₈O₃S

SMILES:

S(CCCCCCCCC1=C(O)C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H28O3S/c1-18-13-15-19(16-14-18)29-17-9-5-3-2-4-6-12-22-23(26)20-10-7-8-11-21(20)24(27)25(22)28/h7-8,10-11,13-16,28H,2-6,9,12,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6133 kcal/mol

Physical Properties
Molecular Weight: 408.562 g/mol	logS: -7.96903	SlogP: 6.70912	Reactive groups: 1

Topological Properties
Globularity: 0.028665	Sterimol/B1: 2.51468	Sterimol/B2: 3.78576	Sterimol/B3: 4.65001
Sterimol/B4: 6.22148	Sterimol/L: 24.7626

Surface and Volume Properties
Accessible surface: 751.987	Positive charged surface: 467.288	Negative charged surface: 284.7	Volume: 412.5
Hydrophobic surface: 613.441	Hydrophilic surface: 138.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03133429
PUBCHEM-ZINC04552442