MMsINC Database Search


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MMsINC code: MMs02463835

Type: Neutral
Formula: C₁₈H₁₆N₄S₂

SMILES:

SC(=S)n1nc(-c2ccccc2)c(N=Nc2ccc(cc2)C)c1C

InChI:

InChI=1/C18H16N4S2/c1-12-8-10-15(11-9-12)19-20-16-13(2)22(18(23)24)21-17(16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.962 kcal/mol

Physical Properties
Molecular Weight: 352.486 g/mol	logS: -7.47523	SlogP: 5.64514	Reactive groups: 0

Topological Properties
Globularity: 0.0294508	Sterimol/B1: 2.70397	Sterimol/B2: 3.21614	Sterimol/B3: 3.53333
Sterimol/B4: 8.29792	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 587.979	Positive charged surface: 288.862	Negative charged surface: 299.116	Volume: 332.375
Hydrophobic surface: 453.048	Hydrophilic surface: 134.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.