MMsINC Database Search


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MMsINC code: MMs00832125

Type: Neutral
Formula: C₁₂H₁₀N₄O₂S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)NCc1cccnc1

InChI:

InChI=1/C12H10N4O2S2/c17-20(18,14-8-9-3-2-6-13-7-9)11-5-1-4-10-12(11)16-19-15-10/h1-7,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2586 kcal/mol

Physical Properties
Molecular Weight: 306.37 g/mol	logS: -2.24237	SlogP: 1.8312	Reactive groups: 0

Topological Properties
Globularity: 0.124929	Sterimol/B1: 2.53351	Sterimol/B2: 4.69572	Sterimol/B3: 4.88244
Sterimol/B4: 5.23807	Sterimol/L: 14.1735

Surface and Volume Properties
Accessible surface: 478.517	Positive charged surface: 285.547	Negative charged surface: 192.97	Volume: 249.125
Hydrophobic surface: 285.51	Hydrophilic surface: 193.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.