MMsINC Database Search


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

MMsINC code: MMs01850459

Type: Neutral
Formula: C₁₉H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nnc(n1CC=C)-c1ncccc1

InChI:

InChI=1/C19H17N5O3S/c1-2-9-24-18(14-5-3-4-8-20-14)22-23-19(24)28-11-17(25)21-13-6-7-15-16(10-13)27-12-26-15/h2-8,10H,1,9,11-12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5308 kcal/mol

Physical Properties
Molecular Weight: 395.443 g/mol	logS: -5.34461	SlogP: 3.252	Reactive groups: 0

Topological Properties
Globularity: 0.0121135	Sterimol/B1: 2.13942	Sterimol/B2: 2.33058	Sterimol/B3: 3.3757
Sterimol/B4: 7.93442	Sterimol/L: 22.1273

Surface and Volume Properties
Accessible surface: 663.319	Positive charged surface: 412.766	Negative charged surface: 250.553	Volume: 353.25
Hydrophobic surface: 442.349	Hydrophilic surface: 220.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.