MMsINC Database Search


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

MMsINC code: MMs01420457

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)N1CCc2cc(OC)c(OC)cc2C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H26N2O5S/c1-14-5-6-18(9-15(14)2)29(25,26)22-12-21(24)23-8-7-16-10-19(27-3)20(28-4)11-17(16)13-23/h5-6,9-11,22H,7-8,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8969 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.28981	SlogP: 2.45021	Reactive groups: 0

Topological Properties
Globularity: 0.120996	Sterimol/B1: 2.62123	Sterimol/B2: 3.45394	Sterimol/B3: 5.67193
Sterimol/B4: 8.57672	Sterimol/L: 16.2542

Surface and Volume Properties
Accessible surface: 688.585	Positive charged surface: 464.629	Negative charged surface: 223.956	Volume: 387.625
Hydrophobic surface: 555.567	Hydrophilic surface: 133.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.