ANALYTICONDISCOVERY-ZINC03840544

MMsINC code: MMs00027364

• Type: Neutral
• Formula: C₂₈H₄₀N₄O₂S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCN(CC3)C)C)C(c2nc1NCc1ccccc1)C)C
• InChI: InChI=1/C28H40N4O2S/c1-18(26(34)32-14-12-31(4)13-15-32)21-10-11-28(3)16-22-24(19(2)23(28)25(21)33)30-27(35-22)29-17-20-8-6-5-7-9-20/h5-9,18-19,21,23,25,33H,10-17H2,1-4H3,(H,29,30)/t18-,19-,21+,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=146.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.72 g/mol
• logS: -4.75162
• SlogP: 4.48467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731665
• Sterimol/B1: 2.16342
• Sterimol/B2: 4.48032
• Sterimol/B3: 6.75406
• Sterimol/B4: 7.39955
• Sterimol/L: 22.0355

Surface and Volume Properties

• Accessible surface: 785.232
• Positive charged surface: 572.995
• Negative charged surface: 212.236
• Volume: 492.5
• Hydrophobic surface: 653.039
• Hydrophilic surface: 132.193

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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