MMsINC Database Search


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MMsINC code: MMs00140935

Type: Neutral
Formula: C₁₃H₁₂N₄S₂

SMILES:

s1c(-c2nc(sc2)Nc2cccnc2)c(nc1C)C

InChI:

InChI=1/C13H12N4S2/c1-8-12(19-9(2)15-8)11-7-18-13(17-11)16-10-4-3-5-14-6-10/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8081 kcal/mol

Physical Properties
Molecular Weight: 288.399 g/mol	logS: -2.75772	SlogP: 4.02204	Reactive groups: 0

Topological Properties
Globularity: 0.0173698	Sterimol/B1: 2.1294	Sterimol/B2: 2.30213	Sterimol/B3: 3.05751
Sterimol/B4: 6.2891	Sterimol/L: 17.0255

Surface and Volume Properties
Accessible surface: 500.136	Positive charged surface: 311.552	Negative charged surface: 188.584	Volume: 258.375
Hydrophobic surface: 431.529	Hydrophilic surface: 68.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.