ENAMINE-ZINC02654718

MMsINC code: MMs01277986

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₆S
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C24H24N2O6S/c27-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-32-24(28)18-10-12-20(13-11-18)33(29,30)25-15-19-7-4-14-31-19/h1-2,4-5,7-8,10-14,22,25H,3,6,9,15-16H2,(H,26,27)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=65.6263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.53 g/mol
• logS: -5.96539
• SlogP: 3.47057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593494
• Sterimol/B1: 2.097
• Sterimol/B2: 3.15219
• Sterimol/B3: 6.87186
• Sterimol/B4: 7.08833
• Sterimol/L: 21.8035

Surface and Volume Properties

• Accessible surface: 765.4
• Positive charged surface: 422.036
• Negative charged surface: 343.364
• Volume: 421
• Hydrophobic surface: 589.195
• Hydrophilic surface: 176.205

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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