ENAMINE-ZINC03547229

MMsINC code: MMs01501382

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCc2c1cccc2)c1ccccc1C(OC)=O
• InChI: InChI=1/C24H28N2O5S/c1-31-24(28)20-10-4-5-12-22(20)32(29,30)26-15-13-18(14-16-26)23(27)25-21-11-6-8-17-7-2-3-9-19(17)21/h2-5,7,9-10,12,18,21H,6,8,11,13-16H2,1H3,(H,25,27)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=80.5003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.563 g/mol
• logS: -4.83036
• SlogP: 3.16317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634087
• Sterimol/B1: 3.84765
• Sterimol/B2: 4.1049
• Sterimol/B3: 4.20416
• Sterimol/B4: 5.45347
• Sterimol/L: 20.9017

Surface and Volume Properties

• Accessible surface: 703.864
• Positive charged surface: 473.735
• Negative charged surface: 230.129
• Volume: 418.375
• Hydrophobic surface: 609.762
• Hydrophilic surface: 94.102

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