CHEMSTAR-ZINC04016373

MMsINC code: MMs01087438

• Type: Neutral
• Formula: C₃₁H₃₃NO₇S
• SMILES: S(c1ccccc1C(O)=O)c1ccc(cc1NC(=O)\C=C(/O)\c1ccccc1OCC(CCCC)CC)C(O)=O
• InChI: InChI=1/C31H33NO7S/c1-3-5-10-20(4-2)19-39-26-13-8-6-11-22(26)25(33)18-29(34)32-24-17-21(30(35)36)15-16-28(24)40-27-14-9-7-12-23(27)31(37)38/h6-9,11-18,20,33H,3-5,10,19H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)/b25-18-/t20-/m0/s1

Potential Energy
Epot(MMFF94)=158.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.671 g/mol
• logS: -9.16084
• SlogP: 7.367
• Reactive groups: 0

Topological Properties

• Globularity: 0.104431
• Sterimol/B1: 2.43809
• Sterimol/B2: 4.31484
• Sterimol/B3: 5.71355
• Sterimol/B4: 11.6552
• Sterimol/L: 17.0394

Surface and Volume Properties

• Accessible surface: 871.2
• Positive charged surface: 528.779
• Negative charged surface: 342.421
• Volume: 528.875
• Hydrophobic surface: 596.774
• Hydrophilic surface: 274.426

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0