ANALYTICONDISCOVERY-ZINC04277959

MMsINC code: MMs00035477

• Type: Neutral
• Formula: C₂₉H₃₆N₆O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C29H36N6O5S/c30-27(36)25(17-20-18-31-24-14-8-7-13-23(20)24)33-28(37)26-19-34(41(39,40)22-11-5-2-6-12-22)15-16-35(26)29(38)32-21-9-3-1-4-10-21/h2,5-8,11-14,18,21,25-26,31H,1,3-4,9-10,15-17,19H2,(H2,30,36)(H,32,38)(H,33,37)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=140.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.71 g/mol
• logS: -5.39662
• SlogP: 2.09787
• Reactive groups: 0

Topological Properties

• Globularity: 0.149669
• Sterimol/B1: 2.86919
• Sterimol/B2: 2.87105
• Sterimol/B3: 6.15422
• Sterimol/B4: 13.5152
• Sterimol/L: 18.0479

Surface and Volume Properties

• Accessible surface: 867.531
• Positive charged surface: 568.925
• Negative charged surface: 295.282
• Volume: 534.75
• Hydrophobic surface: 667.111
• Hydrophilic surface: 200.42

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0