ENAMINE-ZINC03487319

MMsINC code: MMs01469173

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₅S
• SMILES: S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C25H32N2O5S/c1-17-11-13-21(14-12-17)27(4)33(30,31)22-9-6-8-20(15-22)25(29)32-16-24(28)26-23-10-5-7-18(2)19(23)3/h6,8-9,11-15,18-19,23H,5,7,10,16H2,1-4H3,(H,26,28)/t18-,19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=99.5343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.606 g/mol
• logS: -6.33865
• SlogP: 3.91782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0410715
• Sterimol/B1: 1.969
• Sterimol/B2: 3.76772
• Sterimol/B3: 4.09547
• Sterimol/B4: 10.4864
• Sterimol/L: 20.1925

Surface and Volume Properties

• Accessible surface: 787.574
• Positive charged surface: 507.341
• Negative charged surface: 280.233
• Volume: 449.875
• Hydrophobic surface: 625.641
• Hydrophilic surface: 161.933

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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