MMsINC Database Search


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

MMsINC code: MMs02633447

Type: Neutral
Formula: C₂₁H₁₇N₃S

SMILES:

S\1C=C(N(Cc2cccnc2)/C/1=N/c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3S/c1-3-9-18(10-4-1)20-16-25-21(23-19-11-5-2-6-12-19)24(20)15-17-8-7-13-22-14-17/h1-14,16H,15H2/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.946 kcal/mol

Physical Properties
Molecular Weight: 343.454 g/mol	logS: -4.7925	SlogP: 5.5831	Reactive groups: 0

Topological Properties
Globularity: 0.26038	Sterimol/B1: 2.95421	Sterimol/B2: 3.92438	Sterimol/B3: 6.88341
Sterimol/B4: 6.89339	Sterimol/L: 13.124

Surface and Volume Properties
Accessible surface: 547.722	Positive charged surface: 299.327	Negative charged surface: 248.395	Volume: 332.75
Hydrophobic surface: 464.012	Hydrophilic surface: 83.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.