MMsINC Database Search


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

MMsINC code: MMs01770572

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

Sc1nnc(n1\N=C\c1ccc(OC)c(OC)c1OC)-c1ccncc1

InChI:

InChI=1/C17H17N5O3S/c1-23-13-5-4-12(14(24-2)15(13)25-3)10-19-22-16(20-21-17(22)26)11-6-8-18-9-7-11/h4-10H,1-3H3,(H,21,26)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.681 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -5.08291	SlogP: 2.5368	Reactive groups: 0

Topological Properties
Globularity: 0.189195	Sterimol/B1: 2.99123	Sterimol/B2: 3.97527	Sterimol/B3: 6.39511
Sterimol/B4: 7.77115	Sterimol/L: 15.4482

Surface and Volume Properties
Accessible surface: 609.657	Positive charged surface: 426.11	Negative charged surface: 183.547	Volume: 334.25
Hydrophobic surface: 466.191	Hydrophilic surface: 143.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.