MMsINC Database Search


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

MMsINC code: MMs00302783

Type: Neutral
Formula: C₁₉H₂₃N₅OS₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1nc2cccnc2n1C1CCCCC1)C

InChI:

InChI=1/C19H23N5OS2/c1-12-13(2)27-18(21-12)23-16(25)11-26-19-22-15-9-6-10-20-17(15)24(19)14-7-4-3-5-8-14/h6,9-10,14H,3-5,7-8,11H2,1-2H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9424 kcal/mol

Physical Properties
Molecular Weight: 401.559 g/mol	logS: -6.86637	SlogP: 4.83614	Reactive groups: 0

Topological Properties
Globularity: 0.0321985	Sterimol/B1: 3.61706	Sterimol/B2: 3.63424	Sterimol/B3: 4.68992
Sterimol/B4: 7.94894	Sterimol/L: 19.0461

Surface and Volume Properties
Accessible surface: 676.854	Positive charged surface: 458.581	Negative charged surface: 218.272	Volume: 371.5
Hydrophobic surface: 567.202	Hydrophilic surface: 109.652

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.