MMsINC Database Search


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MMsINC code: MMs01724894

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1016 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -3.58253	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.101794	Sterimol/B1: 2.66445	Sterimol/B2: 4.44257	Sterimol/B3: 4.85839
Sterimol/B4: 4.88095	Sterimol/L: 13.4889

Surface and Volume Properties
Accessible surface: 501.37	Positive charged surface: 260.409	Negative charged surface: 240.96	Volume: 258.25
Hydrophobic surface: 336.387	Hydrophilic surface: 164.983

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.