ENAMINE-ZINC03334547

MMsINC code: MMs01378908

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C23H28N2O3S/c26-23(24-22-11-7-9-18-8-3-4-10-21(18)22)19-12-14-20(15-13-19)29(27,28)25-16-5-1-2-6-17-25/h3-4,8,10,12-15,22H,1-2,5-7,9,11,16-17H2,(H,24,26)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=80.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.554 g/mol
• logS: -5.06925
• SlogP: 4.15417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421101
• Sterimol/B1: 2.79853
• Sterimol/B2: 3.06798
• Sterimol/B3: 4.6811
• Sterimol/B4: 6.97043
• Sterimol/L: 19.5602

Surface and Volume Properties

• Accessible surface: 668.785
• Positive charged surface: 420.743
• Negative charged surface: 248.042
• Volume: 394.5
• Hydrophobic surface: 593.529
• Hydrophilic surface: 75.256

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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