CHEMDIV-ZINC04931311

MMsINC code: MMs00970119

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1C)C)c1nc[nH]c1
• InChI: InChI=1/C17H22N4O3S/c1-12-5-6-15(13(2)8-12)20-17(22)14-4-3-7-21(10-14)25(23,24)16-9-18-11-19-16/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=78.8627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.454 g/mol
• logS: -3.1536
• SlogP: 2.06594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400437
• Sterimol/B1: 2.83827
• Sterimol/B2: 2.84332
• Sterimol/B3: 4.495
• Sterimol/B4: 7.16008
• Sterimol/L: 18.2437

Surface and Volume Properties

• Accessible surface: 614.375
• Positive charged surface: 399.342
• Negative charged surface: 215.033
• Volume: 331.5
• Hydrophobic surface: 467.043
• Hydrophilic surface: 147.332

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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