MMsINC Database Search


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MMsINC code: MMs01170216

Type: Ionized
Formula: C₂₂H₃₄N₅OS+

SMILES:

s1nc(nc1N1CC[NH+](CC1)CCNC(=O)CCCCCC)Cc1ccccc1

InChI:

InChI=1/C22H33N5OS/c1-2-3-4-8-11-21(28)23-12-13-26-14-16-27(17-15-26)22-24-20(25-29-22)18-19-9-6-5-7-10-19/h5-7,9-10H,2-4,8,11-18H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9708 kcal/mol

Physical Properties
Molecular Weight: 416.614 g/mol	logS: -5.35017	SlogP: 1.92037	Reactive groups: 0

Topological Properties
Globularity: 0.0233082	Sterimol/B1: 3.23626	Sterimol/B2: 4.38913	Sterimol/B3: 4.57081
Sterimol/B4: 5.29719	Sterimol/L: 26.1811

Surface and Volume Properties
Accessible surface: 792.917	Positive charged surface: 629.496	Negative charged surface: 163.421	Volume: 430.25
Hydrophobic surface: 656.604	Hydrophilic surface: 136.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01170215
COMGENEX-ZINC04926940