MMsINC Database Search


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MMsINC code: MMs00427644

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1ccccc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N4O4S/c1-12-5-3-4-6-16(12)18-21-17(26-22-18)11-19-27(24,25)15-9-7-14(8-10-15)20-13(2)23/h3-10,19H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2399 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -5.47298	SlogP: 2.74832	Reactive groups: 0

Topological Properties
Globularity: 0.0394796	Sterimol/B1: 3.33574	Sterimol/B2: 4.64493	Sterimol/B3: 4.65153
Sterimol/B4: 6.55286	Sterimol/L: 19.5478

Surface and Volume Properties
Accessible surface: 645.245	Positive charged surface: 348.076	Negative charged surface: 297.169	Volume: 339.125
Hydrophobic surface: 465.96	Hydrophilic surface: 179.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.