MMsINC Database Search


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

IFLAB-ZINC04193653

MMsINC code: MMs02027636

Type: Ionized
Formula: C₂₄H₃₀N₄OS+2

SMILES:

s1c(NC(=O)c2ccccc2)c(cc1CC)C([NH+]1CC[NH+](CC1)C)c1ccncc1

InChI:

InChI=1/C24H28N4OS/c1-3-20-17-21(24(30-20)26-23(29)19-7-5-4-6-8-19)22(18-9-11-25-12-10-18)28-15-13-27(2)14-16-28/h4-12,17,22H,3,13-16H2,1-2H3,(H,26,29)/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.597 g/mol	logS: -4.2142	SlogP: 1.55587	Reactive groups: 0

Topological Properties
Globularity: 0.258082	Sterimol/B1: 2.49234	Sterimol/B2: 4.08591	Sterimol/B3: 6.47667
Sterimol/B4: 11.1206	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 725.804	Positive charged surface: 543.539	Negative charged surface: 182.265	Volume: 426.875
Hydrophobic surface: 593.829	Hydrophilic surface: 131.975

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

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:

MMs02027635
IFLAB-ZINC04193653