MMsINC Database Search


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MMsINC code: MMs00858467

Type: Neutral
Formula: C₁₉H₁₄N₄S₂

SMILES:

S1c2c(ncnc2N2CCc3c2cccc3)N(c2ccccc2)C1=S

InChI:

InChI=1/C19H14N4S2/c24-19-23(14-7-2-1-3-8-14)18-16(25-19)17(20-12-21-18)22-11-10-13-6-4-5-9-15(13)22/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.493 kcal/mol

Physical Properties
Molecular Weight: 362.481 g/mol	logS: -6.86775	SlogP: 4.69947	Reactive groups: 0

Topological Properties
Globularity: 0.0315393	Sterimol/B1: 3.30148	Sterimol/B2: 3.40527	Sterimol/B3: 3.92652
Sterimol/B4: 6.33573	Sterimol/L: 17.4604

Surface and Volume Properties
Accessible surface: 577.921	Positive charged surface: 323.265	Negative charged surface: 254.657	Volume: 326.5
Hydrophobic surface: 426.241	Hydrophilic surface: 151.68

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: 0

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Ions/Tautomers related molecules: no related molecules available.