MMsINC Database Search


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

MMsINC code: MMs00940166

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S

SMILES:

S(Cc1cccnc1)C1=Nc2[nH]ncc2C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C18H15N5O2S/c1-25-14-6-4-13(5-7-14)23-17(24)15-10-20-22-16(15)21-18(23)26-11-12-3-2-8-19-9-12/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.917 kcal/mol

Physical Properties
Molecular Weight: 365.417 g/mol	logS: -4.2646	SlogP: 3.661	Reactive groups: 0

Topological Properties
Globularity: 0.112533	Sterimol/B1: 2.40043	Sterimol/B2: 3.27389	Sterimol/B3: 4.65628
Sterimol/B4: 11.7277	Sterimol/L: 14.0016

Surface and Volume Properties
Accessible surface: 613.632	Positive charged surface: 416.569	Negative charged surface: 197.063	Volume: 325.75
Hydrophobic surface: 462.843	Hydrophilic surface: 150.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.