MMsINC Database Search


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

MMsINC code: MMs00425592

Type: Neutral
Formula: C₁₆H₂₅N₅O₂S

SMILES:

S(CCN1CCCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C16H25N5O2S/c1-4-21-12-13(18(2)16(23)19(3)14(12)22)17-15(21)24-11-10-20-8-6-5-7-9-20/h4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8005 kcal/mol

Physical Properties
Molecular Weight: 351.475 g/mol	logS: -3.29072	SlogP: 2.3892	Reactive groups: 0

Topological Properties
Globularity: 0.0326826	Sterimol/B1: 2.50741	Sterimol/B2: 2.60786	Sterimol/B3: 3.91243
Sterimol/B4: 9.09786	Sterimol/L: 17.3322

Surface and Volume Properties
Accessible surface: 610.114	Positive charged surface: 491.783	Negative charged surface: 118.331	Volume: 335.75
Hydrophobic surface: 476.964	Hydrophilic surface: 133.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00425593
ASINEX-ZINC04993196