CHEMDIV-ZINC04931261

MMsINC code: MMs00970093

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)N1CCc2c1cccc2)c1nc[nH]c1
• InChI: InChI=1/C17H20N4O3S/c22-17(21-9-7-13-4-1-2-6-15(13)21)14-5-3-8-20(11-14)25(23,24)16-10-18-12-19-16/h1-2,4,6,10,12,14H,3,5,7-9,11H2,(H,18,19)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=75.7166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.438 g/mol
• logS: -2.59709
• SlogP: 1.39967
• Reactive groups: 0

Topological Properties

• Globularity: 0.124737
• Sterimol/B1: 4.03905
• Sterimol/B2: 4.74902
• Sterimol/B3: 4.89445
• Sterimol/B4: 5.10006
• Sterimol/L: 15.5211

Surface and Volume Properties

• Accessible surface: 565.932
• Positive charged surface: 374.626
• Negative charged surface: 191.306
• Volume: 323
• Hydrophobic surface: 432.766
• Hydrophilic surface: 133.166

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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