CHEMDIV-ZINC04598501

MMsINC code: MMs00939039

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCCCC1)C
• InChI: InChI=1/C19H27N3O3S/c1-14(13-19(23)20-15-8-4-2-3-5-9-15)12-18-21-16-10-6-7-11-17(16)26(24,25)22-18/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=31.5323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.509 g/mol
• logS: -4.72295
• SlogP: 3.2638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470695
• Sterimol/B1: 2.23949
• Sterimol/B2: 3.82535
• Sterimol/B3: 5.67554
• Sterimol/B4: 5.96889
• Sterimol/L: 18.2939

Surface and Volume Properties

• Accessible surface: 632.171
• Positive charged surface: 413.935
• Negative charged surface: 218.236
• Volume: 352.75
• Hydrophobic surface: 485.096
• Hydrophilic surface: 147.075

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