ANALYTICONDISCOVERY-ZINC04236766

MMsINC code: MMs00032631

• Type: Neutral
• Formula: C₂₈H₄₂N₂O₅S
• SMILES: S(C)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCCC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C28H42N2O5S/c1-27-13-12-24(35-26(34)29-19-8-7-9-20(16-19)36-3)28(2,18-31)23(27)11-10-22(32)21(27)17-25(33)30-14-5-4-6-15-30/h7-9,16,21-24,31-32H,4-6,10-15,17-18H2,1-3H3,(H,29,34)/t21-,22-,23+,24-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=208.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.719 g/mol
• logS: -5.10983
• SlogP: 4.914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761963
• Sterimol/B1: 3.11869
• Sterimol/B2: 4.26108
• Sterimol/B3: 5.69664
• Sterimol/B4: 6.85745
• Sterimol/L: 21.8239

Surface and Volume Properties

• Accessible surface: 806.978
• Positive charged surface: 566.925
• Negative charged surface: 240.054
• Volume: 494.375
• Hydrophobic surface: 606.793
• Hydrophilic surface: 200.185

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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