MMsINC Database Search


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

MMsINC code: MMs01143760

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(Oc1cc(ccc1OC)CN(C(C)C)C(=O)NCc1ccccc1)(=O)(=O)C

InChI:

InChI=1/C20H26N2O5S/c1-15(2)22(20(23)21-13-16-8-6-5-7-9-16)14-17-10-11-18(26-3)19(12-17)27-28(4,24)25/h5-12,15H,13-14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.807 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -4.01241	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.17172	Sterimol/B2: 4.03491	Sterimol/B3: 4.46718
Sterimol/B4: 8.57046	Sterimol/L: 17.3509

Surface and Volume Properties
Accessible surface: 670.831	Positive charged surface: 407.905	Negative charged surface: 262.927	Volume: 380.125
Hydrophobic surface: 515.36	Hydrophilic surface: 155.471

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.