ENAMINE-ZINC03313908

MMsINC code: MMs01365680

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₅S
• SMILES: S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)NC1CCCCCC1)=O
• InChI: InChI=1/C25H30N2O5S/c1-18-15-19-9-6-7-14-23(19)27(18)33(30,31)22-13-8-10-20(16-22)25(29)32-17-24(28)26-21-11-4-2-3-5-12-21/h6-10,13-14,16,18,21H,2-5,11-12,15,17H2,1H3,(H,26,28)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=105.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.59 g/mol
• logS: -6.17404
• SlogP: 3.82227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475308
• Sterimol/B1: 2.54219
• Sterimol/B2: 4.60909
• Sterimol/B3: 4.66367
• Sterimol/B4: 7.25139
• Sterimol/L: 21.7213

Surface and Volume Properties

• Accessible surface: 752.926
• Positive charged surface: 475.24
• Negative charged surface: 277.685
• Volume: 439.75
• Hydrophobic surface: 608.498
• Hydrophilic surface: 144.428

Pharmacophoric Properties

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