MMsINC Database Search


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MMsINC code: MMs00346411

Type: Neutral
Formula: C₁₂H₇N₅S₂

SMILES:

S1c2n(N=C1c1ncccc1)c(nn2)-c1sccc1

InChI:

InChI=1/C12H7N5S2/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4865 kcal/mol

Physical Properties
Molecular Weight: 285.355 g/mol	logS: -4.61855	SlogP: 2.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0019119	Sterimol/B1: 2.23485	Sterimol/B2: 2.66231	Sterimol/B3: 3.05849
Sterimol/B4: 6.86828	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 471.803	Positive charged surface: 216.302	Negative charged surface: 255.501	Volume: 240.5
Hydrophobic surface: 379.075	Hydrophilic surface: 92.728

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.