MMsINC Database Search


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MMsINC code: MMs01341470

Type: Neutral
Formula: C₂₀H₁₄N₄OS₂

SMILES:

s1cc(c2c1N=C(NC2=O)CSc1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H14N4OS2/c25-18-17-13(12-6-2-1-3-7-12)10-26-19(17)24-16(23-18)11-27-20-21-14-8-4-5-9-15(14)22-20/h1-10H,11H2,(H,21,22)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4464 kcal/mol

Physical Properties
Molecular Weight: 390.491 g/mol	logS: -8.42002	SlogP: 4.8571	Reactive groups: 0

Topological Properties
Globularity: 0.0116701	Sterimol/B1: 2.80901	Sterimol/B2: 2.96734	Sterimol/B3: 3.15945
Sterimol/B4: 6.74203	Sterimol/L: 20.8363

Surface and Volume Properties
Accessible surface: 633.944	Positive charged surface: 326.909	Negative charged surface: 307.035	Volume: 345.25
Hydrophobic surface: 483.523	Hydrophilic surface: 150.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.