ANALYTICONDISCOVERY-ZINC04150023

MMsINC code: MMs00029291

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₅S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NS(=O)(=O)c1ccc(NC(=O)C)cc1)C)C
• InChI: InChI=1/C28H38N4O5S2/c1-7-14-32(6)26(35)16(2)21-12-13-28(5)15-22-24(17(3)23(28)25(21)34)30-27(38-22)31-39(36,37)20-10-8-19(9-11-20)29-18(4)33/h7-11,16-17,21,23,25,34H,1,12-15H2,2-6H3,(H,29,33)(H,30,31)/t16-,17-,21+,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=134.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.767 g/mol
• logS: -5.50805
• SlogP: 4.23577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952748
• Sterimol/B1: 1.969
• Sterimol/B2: 2.81293
• Sterimol/B3: 6.84596
• Sterimol/B4: 9.85816
• Sterimol/L: 18.6281

Surface and Volume Properties

• Accessible surface: 838.138
• Positive charged surface: 532.03
• Negative charged surface: 306.107
• Volume: 522.875
• Hydrophobic surface: 542.374
• Hydrophilic surface: 295.764

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0