MMsINC Database Search


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

MMsINC code: MMs01236199

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

s1c2CCCCc2c2c1ncnc2NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H19N3O3S/c1-24-13-8-7-11(9-14(13)25-2)18(23)22-17-16-12-5-3-4-6-15(12)26-19(16)21-10-20-17/h7-10H,3-6H2,1-2H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9885 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -6.02349	SlogP: 3.83954	Reactive groups: 0

Topological Properties
Globularity: 0.0166587	Sterimol/B1: 2.07174	Sterimol/B2: 2.73179	Sterimol/B3: 3.16366
Sterimol/B4: 10.1398	Sterimol/L: 16.109

Surface and Volume Properties
Accessible surface: 606.063	Positive charged surface: 434.306	Negative charged surface: 165.494	Volume: 336.125
Hydrophobic surface: 480.978	Hydrophilic surface: 125.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.