MMsINC Database Search


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MMsINC code: MMs00296154

Type: Neutral
Formula: C₁₂H₁₁N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncccn2)c(nc1C)C

InChI:

InChI=1/C12H11N5S2/c1-7-10(19-8(2)15-7)9-6-18-12(16-9)17-11-13-4-3-5-14-11/h3-6H,1-2H3,(H,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.733 kcal/mol

Physical Properties
Molecular Weight: 289.387 g/mol	logS: -3.52046	SlogP: 3.41704	Reactive groups: 0

Topological Properties
Globularity: 0.0058206	Sterimol/B1: 2.24984	Sterimol/B2: 2.51208	Sterimol/B3: 2.51244
Sterimol/B4: 6.3987	Sterimol/L: 16.9206

Surface and Volume Properties
Accessible surface: 503.193	Positive charged surface: 317.832	Negative charged surface: 185.361	Volume: 255.375
Hydrophobic surface: 417.913	Hydrophilic surface: 85.28

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.