ANALYTICONDISCOVERY-ZINC04222069

MMsINC code: MMs00030521

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₅S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NC(=O)CS(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1/C28H37N3O5S2/c1-6-14-31(5)26(34)17(2)20-12-13-28(4)15-21-24(18(3)23(28)25(20)33)30-27(37-21)29-22(32)16-38(35,36)19-10-8-7-9-11-19/h6-11,17-18,20,23,25,33H,1,12-16H2,2-5H3,(H,29,30,32)/t17-,18-,20-,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=122.75 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.752 g/mol
• logS: -5.77388
• SlogP: 3.88897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383588
• Sterimol/B1: 2.15637
• Sterimol/B2: 2.929
• Sterimol/B3: 5.98107
• Sterimol/B4: 6.38079
• Sterimol/L: 27.1857

Surface and Volume Properties

• Accessible surface: 842.97
• Positive charged surface: 527.955
• Negative charged surface: 315.014
• Volume: 516.125
• Hydrophobic surface: 583.617
• Hydrophilic surface: 259.353

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 1