PUBCHEM-ZINC01138127

MMsINC code: MMs02777466

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₄S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCCC1)c1ccc(OC)cc1
• InChI: InChI=1/C28H32N2O4S/c1-34-24-17-19-25(20-18-24)35(32,33)30(21-22-11-5-4-6-12-22)27-16-10-9-15-26(27)28(31)29-23-13-7-2-3-8-14-23/h4-6,9-12,15-20,23H,2-3,7-8,13-14,21H2,1H3,(H,29,31)

Potential Energy
Epot(MMFF94)=130.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.64 g/mol
• logS: -7.07307
• SlogP: 5.8097
• Reactive groups: 0

Topological Properties

• Globularity: 0.144555
• Sterimol/B1: 3.38331
• Sterimol/B2: 4.31352
• Sterimol/B3: 5.77511
• Sterimol/B4: 8.42388
• Sterimol/L: 19.5482

Surface and Volume Properties

• Accessible surface: 713.063
• Positive charged surface: 473.132
• Negative charged surface: 239.931
• Volume: 474.125
• Hydrophobic surface: 659.058
• Hydrophilic surface: 54.005

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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