MMsINC Database Search


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MMsINC code: MMs02092490

Type: Neutral
Formula: C₁₂H₉N₃S₂

SMILES:

s1c(ccc1-c1sccc1)-c1nc(ncc1)N

InChI:

InChI=1/C12H9N3S2/c13-12-14-6-5-8(15-12)9-3-4-11(17-9)10-2-1-7-16-10/h1-7H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.77927 kcal/mol

Physical Properties
Molecular Weight: 259.357 g/mol	logS: -4.64582	SlogP: 3.5158	Reactive groups: 0

Topological Properties
Globularity: 2.90399e-07	Sterimol/B1: 2.18438	Sterimol/B2: 2.19011	Sterimol/B3: 3.67821
Sterimol/B4: 4.7891	Sterimol/L: 15.8698

Surface and Volume Properties
Accessible surface: 461.541	Positive charged surface: 243.643	Negative charged surface: 217.898	Volume: 231.625
Hydrophobic surface: 347.678	Hydrophilic surface: 113.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.