MMsINC Database Search


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MMsINC code: MMs02389274

Type: Neutral
Formula: C₁₇H₂₀N₄S₂

SMILES:

S(CCCSC(Nc1ccccc1)=N)C(Nc1ccccc1)=N

InChI:

InChI=1/C17H20N4S2/c18-16(20-14-8-3-1-4-9-14)22-12-7-13-23-17(19)21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,20)(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4746 kcal/mol

Physical Properties
Molecular Weight: 344.507 g/mol	logS: -6.28237	SlogP: 4.93664	Reactive groups: 0

Topological Properties
Globularity: 0.0283424	Sterimol/B1: 1.30731	Sterimol/B2: 3.1897	Sterimol/B3: 3.42616
Sterimol/B4: 8.84075	Sterimol/L: 18.5647

Surface and Volume Properties
Accessible surface: 632.956	Positive charged surface: 396.329	Negative charged surface: 236.627	Volume: 329.75
Hydrophobic surface: 448.971	Hydrophilic surface: 183.985

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.