MMsINC Database Search


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MMsINC code: MMs00378321

Type: Ionized
Formula: C₂₀H₂₅N₆O₂S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1cc(C)c(-n2nnnc2)cc1

InChI:

InChI=1/C20H24N6O2S/c1-16-13-19(7-8-20(16)26-15-21-23-24-26)29(27,28)22-18-9-11-25(12-10-18)14-17-5-3-2-4-6-17/h2-8,13,15,18,22H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4609 kcal/mol

Physical Properties
Molecular Weight: 413.526 g/mol	logS: -3.24556	SlogP: 0.76292	Reactive groups: 0

Topological Properties
Globularity: 0.0848862	Sterimol/B1: 2.15927	Sterimol/B2: 5.03196	Sterimol/B3: 5.93436
Sterimol/B4: 6.23075	Sterimol/L: 19.5462

Surface and Volume Properties
Accessible surface: 677.798	Positive charged surface: 391.7	Negative charged surface: 252.18	Volume: 389.125
Hydrophobic surface: 539.662	Hydrophilic surface: 138.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00378320
ASINEX-ZINC04847959