MMsINC Database Search


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

MMsINC code: MMs02914328

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC(CCCCC)C

InChI:

InChI=1/C21H24N2OS/c1-3-4-5-9-15(2)22-21(24)17-14-19(20-12-8-13-25-20)23-18-11-7-6-10-16(17)18/h6-8,10-15H,3-5,9H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3387 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -6.53913	SlogP: 5.6619	Reactive groups: 0

Topological Properties
Globularity: 0.150469	Sterimol/B1: 2.51632	Sterimol/B2: 5.67475	Sterimol/B3: 6.79451
Sterimol/B4: 7.73144	Sterimol/L: 15.7278

Surface and Volume Properties
Accessible surface: 651.202	Positive charged surface: 387.762	Negative charged surface: 259.131	Volume: 358.625
Hydrophobic surface: 566.632	Hydrophilic surface: 84.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.