MMsINC Database Search


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

MMsINC code: MMs01615067

Type: Tautomer
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(=O)c2c3c([nH]c2O)cccc3)ccc1

InChI:

InChI=1/C20H21N3O5S/c1-3-23(4-2)29(27,28)14-9-7-8-13(12-14)21-20(26)18(24)17-15-10-5-6-11-16(15)22-19(17)25/h5-12,22,25H,3-4H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4528 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.49341	SlogP: 2.7254	Reactive groups: 0

Topological Properties
Globularity: 0.062949	Sterimol/B1: 3.33616	Sterimol/B2: 3.67026	Sterimol/B3: 4.56575
Sterimol/B4: 6.8743	Sterimol/L: 18.155

Surface and Volume Properties
Accessible surface: 665.599	Positive charged surface: 363.896	Negative charged surface: 297.769	Volume: 371.25
Hydrophobic surface: 429.109	Hydrophilic surface: 236.49

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs01615065
ENAMINE-ZINC05446953