ANALYTICONDISCOVERY-ZINC04277869

MMsINC code: MMs00035407

• Type: Neutral
• Formula: C₂₆H₃₉N₅O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCNCC1)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C26H39N5O5S/c27-24(32)22(17-19-7-3-1-4-8-19)29-25(33)23-18-30(37(35,36)21-9-5-2-6-10-21)15-16-31(23)26(34)20-11-13-28-14-12-20/h2,5-6,9-10,19-20,22-23,28H,1,3-4,7-8,11-18H2,(H2,27,32)(H,29,33)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=126.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.694 g/mol
• logS: -5.04383
• SlogP: 0.8282
• Reactive groups: 0

Topological Properties

• Globularity: 0.10407
• Sterimol/B1: 3.47216
• Sterimol/B2: 5.42564
• Sterimol/B3: 5.61024
• Sterimol/B4: 8.65844
• Sterimol/L: 18.9162

Surface and Volume Properties

• Accessible surface: 792
• Positive charged surface: 558.378
• Negative charged surface: 233.622
• Volume: 498.625
• Hydrophobic surface: 596.712
• Hydrophilic surface: 195.288

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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