ANALYTICONDISCOVERY-ZINC05398078

MMsINC code: MMs00036127

• Type: Neutral
• Formula: C₂₇H₄₀N₄O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C27H40N4O5S/c28-25(32)23(18-20-10-4-1-5-11-20)29-26(33)24-19-30(37(35,36)22-14-8-3-9-15-22)16-17-31(24)27(34)21-12-6-2-7-13-21/h3,8-9,14-15,20-21,23-24H,1-2,4-7,10-13,16-19H2,(H2,28,32)(H,29,33)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=129.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.706 g/mol
• logS: -6.82255
• SlogP: 2.4089
• Reactive groups: 0

Topological Properties

• Globularity: 0.105073
• Sterimol/B1: 3.43121
• Sterimol/B2: 5.45395
• Sterimol/B3: 5.73239
• Sterimol/B4: 9.12794
• Sterimol/L: 18.9248

Surface and Volume Properties

• Accessible surface: 797.388
• Positive charged surface: 548.154
• Negative charged surface: 249.234
• Volume: 503.125
• Hydrophobic surface: 628.812
• Hydrophilic surface: 168.576

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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