MMsINC Database Search


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MMsINC code: MMs02202857

Type: Neutral
Formula: C₁₂H₉N₇S₂

SMILES:

s1nc2c(n1)cccc2CSc1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C12H9N7S2/c13-10-9-11(15-5-14-10)17-12(16-9)20-4-6-2-1-3-7-8(6)19-21-18-7/h1-3,5H,4H2,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8601 kcal/mol

Physical Properties
Molecular Weight: 315.385 g/mol	logS: -5.40487	SlogP: 2.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0837124	Sterimol/B1: 2.45779	Sterimol/B2: 4.24355	Sterimol/B3: 4.33247
Sterimol/B4: 6.8529	Sterimol/L: 16.2184

Surface and Volume Properties
Accessible surface: 520.456	Positive charged surface: 351.277	Negative charged surface: 169.179	Volume: 257.5
Hydrophobic surface: 177.161	Hydrophilic surface: 343.295

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.