MMsINC Database Search


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MMsINC code: MMs03186591

Type: Ionized
Formula: C₂₁H₂₃N₆S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)Cc1nnnn1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H22N6S/c1-2-6-16(7-3-1)14-27-20(23-24-25-27)15-26-12-10-17(11-13-26)21-22-18-8-4-5-9-19(18)28-21/h1-9,17H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1142 kcal/mol

Physical Properties
Molecular Weight: 391.523 g/mol	logS: -3.44949	SlogP: 2.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0563475	Sterimol/B1: 2.44122	Sterimol/B2: 3.24756	Sterimol/B3: 4.39533
Sterimol/B4: 7.84933	Sterimol/L: 19.0576

Surface and Volume Properties
Accessible surface: 663.377	Positive charged surface: 390.396	Negative charged surface: 238.789	Volume: 377.625
Hydrophobic surface: 577.831	Hydrophilic surface: 85.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03186590
PUBCHEM-ZINC04966594