MMsINC Database Search


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

MMsINC code: MMs00316127

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

s1cc(nc1N(C(=O)c1cccnc1)CCOC)-c1cc(OC)ccc1OC

InChI:

InChI=1/C20H21N3O4S/c1-25-10-9-23(19(24)14-5-4-8-21-12-14)20-22-17(13-28-20)16-11-15(26-2)6-7-18(16)27-3/h4-8,11-13H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.832 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.10069	SlogP: 3.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0648044	Sterimol/B1: 2.10198	Sterimol/B2: 3.27344	Sterimol/B3: 6.26963
Sterimol/B4: 6.80451	Sterimol/L: 18.5649

Surface and Volume Properties
Accessible surface: 645.489	Positive charged surface: 488.761	Negative charged surface: 156.728	Volume: 369.75
Hydrophobic surface: 592.981	Hydrophilic surface: 52.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.