MMsINC Database Search


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MMsINC code: MMs00465591

Type: Neutral
Formula: C₁₃H₂₀N₄OS+2

SMILES:

s1c[n+](Cc2c[n+](C)c(nc2N)C)c(C)c1CCO

InChI:

InChI=1/C13H19N4OS/c1-9-12(4-5-18)19-8-17(9)7-11-6-16(3)10(2)15-13(11)14/h6,8,14,18H,4-5,7H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3125 kcal/mol

Physical Properties
Molecular Weight: 280.396 g/mol	logS: -0.98774	SlogP: 0.66281	Reactive groups: 0

Topological Properties
Globularity: 0.104568	Sterimol/B1: 3.03036	Sterimol/B2: 3.29896	Sterimol/B3: 4.42877
Sterimol/B4: 6.008	Sterimol/L: 14.6789

Surface and Volume Properties
Accessible surface: 497.006	Positive charged surface: 372.878	Negative charged surface: 124.129	Volume: 271.125
Hydrophobic surface: 320.505	Hydrophilic surface: 176.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: no related molecules available.