NCID-ZINC05542437

MMsINC code: MMs02472638

• Type: Neutral
• Formula: C₂₇H₃₄N₂O₇S₂
• SMILES: S(O)(=O)(=O)CCN(CC)c1ccc(cc1)C(O)(c1ccc(N(CCS(O)(=O)=O)CC)cc1)c1ccccc1
• InChI: InChI=1/C27H34N2O7S2/c1-3-28(18-20-37(31,32)33)25-14-10-23(11-15-25)27(30,22-8-6-5-7-9-22)24-12-16-26(17-13-24)29(4-2)19-21-38(34,35)36/h5-17,30H,3-4,18-21H2,1-2H3,(H,31,32,33)(H,34,35,36)

Potential Energy
Epot(MMFF94)=126.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.708 g/mol
• logS: -5.24204
• SlogP: 2.5791
• Reactive groups: 0

Topological Properties

• Globularity: 0.14583
• Sterimol/B1: 4.06102
• Sterimol/B2: 6.10162
• Sterimol/B3: 7.34805
• Sterimol/B4: 8.39219
• Sterimol/L: 19.4379

Surface and Volume Properties

• Accessible surface: 851.372
• Positive charged surface: 472.253
• Negative charged surface: 379.119
• Volume: 503.125
• Hydrophobic surface: 519.013
• Hydrophilic surface: 332.359

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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