MMsINC Database Search


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

MMsINC code: MMs00239521

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)c1ccncc1)C1CCCCC1

InChI:

InChI=1/C23H26N4O2S/c28-21-20-17-8-4-5-9-18(17)30-22(20)26-19(25-21)14-27(16-6-2-1-3-7-16)23(29)15-10-12-24-13-11-15/h10-13,16H,1-9,14H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=278.753 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -5.29275	SlogP: 4.27034	Reactive groups: 0

Topological Properties
Globularity: 0.177536	Sterimol/B1: 2.43086	Sterimol/B2: 3.75281	Sterimol/B3: 6.6354
Sterimol/B4: 7.66178	Sterimol/L: 16.1891

Surface and Volume Properties
Accessible surface: 633.323	Positive charged surface: 455.677	Negative charged surface: 177.646	Volume: 387.5
Hydrophobic surface: 512.803	Hydrophilic surface: 120.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.