MMsINC Database Search


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MMsINC code: MMs00489705

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1c(cc(cc1C)C)C)C

InChI:

InChI=1/C12H15N3O2S2/c1-7-5-8(2)11(9(3)6-7)19(16,17)15-12-14-13-10(4)18-12/h5-6H,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1357 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -3.77208	SlogP: 2.57258	Reactive groups: 0

Topological Properties
Globularity: 0.269587	Sterimol/B1: 2.4951	Sterimol/B2: 2.56612	Sterimol/B3: 5.73229
Sterimol/B4: 7.06332	Sterimol/L: 13.6282

Surface and Volume Properties
Accessible surface: 485.75	Positive charged surface: 250.477	Negative charged surface: 235.273	Volume: 257.125
Hydrophobic surface: 390.887	Hydrophilic surface: 94.863

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.