MMsINC Database Search


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MMsINC code: MMs02126782

Type: Neutral
Formula: C₁₈H₂₃N₄S+

SMILES:

S=C(NC1CC[NH+](CC1)Cc1ccccc1)Nc1cccnc1

InChI:

InChI=1/C18H22N4S/c23-18(21-17-7-4-10-19-13-17)20-16-8-11-22(12-9-16)14-15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9132 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -3.58047	SlogP: 1.8819	Reactive groups: 0

Topological Properties
Globularity: 0.0636541	Sterimol/B1: 2.35072	Sterimol/B2: 3.68678	Sterimol/B3: 4.26288
Sterimol/B4: 6.39793	Sterimol/L: 19.196

Surface and Volume Properties
Accessible surface: 609.536	Positive charged surface: 415.978	Negative charged surface: 193.558	Volume: 335.25
Hydrophobic surface: 490.697	Hydrophilic surface: 118.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs02126783
MAYBRIDGE-ZINC00066436