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MMsINC code: MMs01566479

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1)c1ncccn1

InChI:

InChI=1/C16H18N4O4S2/c21-15(12-25-16-17-5-2-6-18-16)19-13-3-1-4-14(11-13)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0867 kcal/mol

Physical Properties
Molecular Weight: 394.476 g/mol	logS: -4.11235	SlogP: 1.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0416967	Sterimol/B1: 2.45828	Sterimol/B2: 3.31625	Sterimol/B3: 4.37166
Sterimol/B4: 8.33735	Sterimol/L: 19.4909

Surface and Volume Properties
Accessible surface: 629.065	Positive charged surface: 420.799	Negative charged surface: 208.266	Volume: 337.375
Hydrophobic surface: 455.73	Hydrophilic surface: 173.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.