CHEMDIV-ZINC04668410

MMsINC code: MMs00940629

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₃S
• SMILES: S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCC(C)C1C)c1ccc(cc1)C
• InChI: InChI=1/C23H30N2O3S/c1-16-7-13-21(14-8-16)29(27,28)24-15-19-9-11-20(12-10-19)23(26)25-22-6-4-5-17(2)18(22)3/h7-14,17-18,22,24H,4-6,15H2,1-3H3,(H,25,26)/t17-,18+,22-/m1/s1

Potential Energy
Epot(MMFF94)=46.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.57 g/mol
• logS: -5.79894
• SlogP: 4.29442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577962
• Sterimol/B1: 3.3382
• Sterimol/B2: 3.6068
• Sterimol/B3: 5.69878
• Sterimol/B4: 5.71683
• Sterimol/L: 21.0946

Surface and Volume Properties

• Accessible surface: 712.607
• Positive charged surface: 424.486
• Negative charged surface: 288.12
• Volume: 404.875
• Hydrophobic surface: 563.14
• Hydrophilic surface: 149.467

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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