MMsINC Database Search


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MMsINC code: MMs01711660

Type: Ionized
Formula: C₁₃H₁₇N₄OS+

SMILES:

s1nc2c(n1)cccc2NC(=O)C[NH+]1CCCCC1

InChI:

InChI=1/C13H16N4OS/c18-12(9-17-7-2-1-3-8-17)14-10-5-4-6-11-13(10)16-19-15-11/h4-6H,1-3,7-9H2,(H,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0454 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -2.72437	SlogP: 0.5419	Reactive groups: 0

Topological Properties
Globularity: 0.0607409	Sterimol/B1: 2.52366	Sterimol/B2: 2.87117	Sterimol/B3: 4.07867
Sterimol/B4: 6.45404	Sterimol/L: 15.3216

Surface and Volume Properties
Accessible surface: 500.279	Positive charged surface: 371.657	Negative charged surface: 128.622	Volume: 258.625
Hydrophobic surface: 331.771	Hydrophilic surface: 168.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01711659
ENAMINE-ZINC06887243