MMsINC Database Search


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MMsINC code: MMs00233803

Type: Ionized
Formula: C₁₉H₂₈N₅O₅S₂+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(cc1)-c1nc(on1)C1CCN(S(=O)(=O
)C)CC1

InChI:

InChI=1/C19H27N5O5S2/c1-22-11-13-24(14-12-22)31(27,28)17-5-3-15(4-6-17)18-20-19(29-21-18)16-7-9-23(10-8-16)30(2,25)26/h3-6,16H,7-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9764 kcal/mol

Physical Properties
Molecular Weight: 470.595 g/mol	logS: -3.46564	SlogP: -0.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0408662	Sterimol/B1: 2.39454	Sterimol/B2: 3.2005	Sterimol/B3: 4.69227
Sterimol/B4: 7.76866	Sterimol/L: 22.1075

Surface and Volume Properties
Accessible surface: 723.922	Positive charged surface: 472.641	Negative charged surface: 251.281	Volume: 414.875
Hydrophobic surface: 493.082	Hydrophilic surface: 230.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Parent related molecule:

MMs00233802
ASINEX-ZINC01238069