PUBCHEM-ZINC03873636

MMsINC code: MMs03082020

• Type: Neutral
• Formula: C₂₉H₄₂N₄O₆S
• SMILES: S(=O)(=O)(N(C(C(C)C)C(=O)NO)CCN1CCOCC1)c1ccc(NC(=O)c2ccc(cc2)CCCCC)cc1
• InChI: InChI=1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=224.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.743 g/mol
• logS: -6.8053
• SlogP: 3.52447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275834
• Sterimol/B1: 4.32928
• Sterimol/B2: 4.65237
• Sterimol/B3: 4.99259
• Sterimol/B4: 7.90442
• Sterimol/L: 26.3214

Surface and Volume Properties

• Accessible surface: 908.86
• Positive charged surface: 618.453
• Negative charged surface: 290.407
• Volume: 543
• Hydrophobic surface: 664.308
• Hydrophilic surface: 244.552

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0