ENAMINE-ZINC06560716

MMsINC code: MMs01674501

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N(CC=C)CC(=O)NC1CCCCC1C)c1ccc(cc1)C
• InChI: InChI=1/C19H28N2O3S/c1-4-13-21(25(23,24)17-11-9-15(2)10-12-17)14-19(22)20-18-8-6-5-7-16(18)3/h4,9-12,16,18H,1,5-8,13-14H2,2-3H3,(H,20,22)/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=43.5616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.51 g/mol
• logS: -4.11407
• SlogP: 2.86662
• Reactive groups: 0

Topological Properties

• Globularity: 0.150285
• Sterimol/B1: 2.08197
• Sterimol/B2: 3.03274
• Sterimol/B3: 5.6793
• Sterimol/B4: 11.9767
• Sterimol/L: 13.4252

Surface and Volume Properties

• Accessible surface: 615.336
• Positive charged surface: 391.674
• Negative charged surface: 223.662
• Volume: 360.75
• Hydrophobic surface: 475.564
• Hydrophilic surface: 139.772

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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