PUBCHEM-ZINC02726066

MMsINC code: MMs02912432

• Type: Neutral
• Formula: C₂₉H₃₆N₂O₇S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(-n2c(C)c(cc2C)C(=O)COC(=O)C23CC4(O)CC(C2)CC(C3)C4)ccc1
• InChI: InChI=1/C29H36N2O7S/c1-19-10-25(26(32)17-38-27(33)28-13-21-11-22(14-28)16-29(34,15-21)18-28)20(2)31(19)23-4-3-5-24(12-23)39(35,36)30-6-8-37-9-7-30/h3-5,10,12,21-22,34H,6-9,11,13-18H2,1-2H3/t21-,22+,28+,29-

Potential Energy
Epot(MMFF94)=139.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.68 g/mol
• logS: -4.64262
• SlogP: 3.17224
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531896
• Sterimol/B1: 2.48687
• Sterimol/B2: 2.53293
• Sterimol/B3: 6.56227
• Sterimol/B4: 8.82018
• Sterimol/L: 22.9041

Surface and Volume Properties

• Accessible surface: 839.126
• Positive charged surface: 580.88
• Negative charged surface: 258.246
• Volume: 507.75
• Hydrophobic surface: 674.023
• Hydrophilic surface: 165.103

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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