MMsINC Database Search


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MMsINC code: MMs02617756

Type: Neutral
Formula: C₁₂H₉N₅S₂

SMILES:

s1cccc1\C=N/N1C(=NNC1=S)c1ccncc1

InChI:

InChI=1/C12H9N5S2/c18-12-16-15-11(9-3-5-13-6-4-9)17(12)14-8-10-2-1-7-19-10/h1-8H,(H,16,18)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.34 kcal/mol

Physical Properties
Molecular Weight: 287.371 g/mol	logS: -3.61814	SlogP: 2.0289	Reactive groups: 0

Topological Properties
Globularity: 0.23915	Sterimol/B1: 2.99916	Sterimol/B2: 3.26456	Sterimol/B3: 5.79123
Sterimol/B4: 6.28462	Sterimol/L: 12.2313

Surface and Volume Properties
Accessible surface: 460.44	Positive charged surface: 255.796	Negative charged surface: 204.644	Volume: 248.25
Hydrophobic surface: 302.806	Hydrophilic surface: 157.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.