MMsINC Database Search


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MMsINC code: MMs00514725

Type: Neutral
Formula: C₁₉H₂₂N₄S₂

SMILES:

S1c2c(nc(nc2N2CCCCCC2)CC)N(c2ccccc2)C1=S

InChI:

InChI=1/C19H22N4S2/c1-2-15-20-17(22-12-8-3-4-9-13-22)16-18(21-15)23(19(24)25-16)14-10-6-5-7-11-14/h5-7,10-11H,2-4,8-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.789 kcal/mol

Physical Properties
Molecular Weight: 370.545 g/mol	logS: -6.01	SlogP: 4.94807	Reactive groups: 0

Topological Properties
Globularity: 0.0700707	Sterimol/B1: 2.5163	Sterimol/B2: 3.16968	Sterimol/B3: 4.12571
Sterimol/B4: 10.38	Sterimol/L: 16.7209

Surface and Volume Properties
Accessible surface: 621.314	Positive charged surface: 393.87	Negative charged surface: 227.443	Volume: 350.125
Hydrophobic surface: 471.385	Hydrophilic surface: 149.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.