MMsINC Database Search


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

MMsINC code: MMs00174653

Type: Neutral
Formula: C₂₀H₁₇N₃O₄S

SMILES:

s1cc(nc1NC(=O)CN1c2c(OC1=O)cccc2)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H17N3O4S/c1-2-26-14-9-7-13(8-10-14)15-12-28-19(21-15)22-18(24)11-23-16-5-3-4-6-17(16)27-20(23)25/h3-10,12H,2,11H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1942 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -6.29694	SlogP: 4.1663	Reactive groups: 0

Topological Properties
Globularity: 0.0337468	Sterimol/B1: 3.61999	Sterimol/B2: 3.77664	Sterimol/B3: 4.40807
Sterimol/B4: 4.40931	Sterimol/L: 21.9844

Surface and Volume Properties
Accessible surface: 659.685	Positive charged surface: 374.858	Negative charged surface: 284.828	Volume: 354.25
Hydrophobic surface: 499.203	Hydrophilic surface: 160.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.