MMsINC Database Search


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MMsINC code: MMs01287889

Type: Neutral
Formula: C₁₃H₁₈N₄O₂S₃

SMILES:

s1c(nnc1SCC(NS(=O)(=O)c1ccc(cc1)C)(C)C)N

InChI:

InChI=1/C13H18N4O2S3/c1-9-4-6-10(7-5-9)22(18,19)17-13(2,3)8-20-12-16-15-11(14)21-12/h4-7,17H,8H2,1-3H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8482 kcal/mol

Physical Properties
Molecular Weight: 358.511 g/mol	logS: -5.42777	SlogP: 2.27792	Reactive groups: 0

Topological Properties
Globularity: 0.0787554	Sterimol/B1: 2.51862	Sterimol/B2: 2.97562	Sterimol/B3: 5.41336
Sterimol/B4: 6.63172	Sterimol/L: 18.1773

Surface and Volume Properties
Accessible surface: 566.367	Positive charged surface: 300.292	Negative charged surface: 266.075	Volume: 306.875
Hydrophobic surface: 319.311	Hydrophilic surface: 247.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.