CHEMDIV-ZINC03048420

MMsINC code: MMs00908151

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1/C23H28N2O3S/c1-17-11-13-20(14-12-17)29(27,28)25-15-5-8-19(16-25)23(26)24-22-10-4-7-18-6-2-3-9-21(18)22/h2-3,6,9,11-14,19,22H,4-5,7-8,10,15-16H2,1H3,(H,24,26)/t19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=58.5192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.554 g/mol
• logS: -4.92255
• SlogP: 3.68499
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656461
• Sterimol/B1: 2.37431
• Sterimol/B2: 3.5142
• Sterimol/B3: 6.06019
• Sterimol/B4: 7.60468
• Sterimol/L: 18.8534

Surface and Volume Properties

• Accessible surface: 682.863
• Positive charged surface: 423.976
• Negative charged surface: 258.887
• Volume: 393.75
• Hydrophobic surface: 603.095
• Hydrophilic surface: 79.768

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