ANALYTICONDISCOVERY-ZINC03840622

MMsINC code: MMs00027450

• Type: Neutral
• Formula: C₂₈H₃₉N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1-c1ccccc1)C)C
• InChI: InChI=1/C28H39N3O3S/c1-18(26(33)29-11-12-31-13-15-34-16-14-31)21-9-10-28(3)17-22-24(19(2)23(28)25(21)32)30-27(35-22)20-7-5-4-6-8-20/h4-8,18-19,21,23,25,32H,9-17H2,1-3H3,(H,29,33)/t18-,19-,21+,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=163.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.704 g/mol
• logS: -5.51981
• SlogP: 3.94757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680461
• Sterimol/B1: 2.00478
• Sterimol/B2: 3.65108
• Sterimol/B3: 6.43175
• Sterimol/B4: 6.6813
• Sterimol/L: 23.6083

Surface and Volume Properties

• Accessible surface: 790.306
• Positive charged surface: 565.302
• Negative charged surface: 225.004
• Volume: 489.25
• Hydrophobic surface: 665.671
• Hydrophilic surface: 124.635

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0