MMsINC Database Search


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

MMsINC code: MMs00889189

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NCc1ccc(OC)cc1

InChI:

InChI=1/C24H26N2O3S/c1-28-18-11-7-16(8-12-18)15-25-24-22(20-5-3-4-6-21(20)30-24)23(27)26-17-9-13-19(29-2)14-10-17/h7-14,25H,3-6,15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.899 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.07381	SlogP: 5.77484	Reactive groups: 0

Topological Properties
Globularity: 0.0817657	Sterimol/B1: 2.7568	Sterimol/B2: 3.06122	Sterimol/B3: 4.90953
Sterimol/B4: 11.5363	Sterimol/L: 18.2143

Surface and Volume Properties
Accessible surface: 738.719	Positive charged surface: 519.2	Negative charged surface: 219.518	Volume: 407.875
Hydrophobic surface: 675.59	Hydrophilic surface: 63.129

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: no related molecules available.