PUBCHEM-ZINC05497345

MMsINC code: MMs03286845

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₂S
• SMILES: S(=O)(=O)(Nc1ncccc1C1N(CCC1)C)c1ccc(N)cc1
• InChI: InChI=1/C16H20N4O2S/c1-20-11-3-5-15(20)14-4-2-10-18-16(14)19-23(21,22)13-8-6-12(17)7-9-13/h2,4,6-10,15H,3,5,11,17H2,1H3,(H,18,19)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=43.1816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.428 g/mol
• logS: -2.24455
• SlogP: 2.3268
• Reactive groups: 0

Topological Properties

• Globularity: 0.158329
• Sterimol/B1: 2.3016
• Sterimol/B2: 3.04788
• Sterimol/B3: 6.64335
• Sterimol/B4: 7.0581
• Sterimol/L: 14.7597

Surface and Volume Properties

• Accessible surface: 556.939
• Positive charged surface: 380.986
• Negative charged surface: 175.953
• Volume: 305.25
• Hydrophobic surface: 419.863
• Hydrophilic surface: 137.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1