MMsINC Database Search


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MMsINC code: MMs01671397

Type: Neutral
Formula: C₁₆H₁₄N₄S₂

SMILES:

s1c2c(nc1C(N(C)c1ncnc3sccc13)C)cccc2

InChI:

InChI=1/C16H14N4S2/c1-10(15-19-12-5-3-4-6-13(12)22-15)20(2)14-11-7-8-21-16(11)18-9-17-14/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.032 kcal/mol

Physical Properties
Molecular Weight: 326.448 g/mol	logS: -5.40338	SlogP: 4.5939	Reactive groups: 0

Topological Properties
Globularity: 0.0811122	Sterimol/B1: 2.18652	Sterimol/B2: 3.77913	Sterimol/B3: 5.91018
Sterimol/B4: 6.02443	Sterimol/L: 16.1049

Surface and Volume Properties
Accessible surface: 537.006	Positive charged surface: 299.49	Negative charged surface: 236.142	Volume: 295.25
Hydrophobic surface: 441.452	Hydrophilic surface: 95.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.