ANALYTICONDISCOVERY-ZINC04147944

MMsINC code: MMs00029207

• Type: Neutral
• Formula: C₂₉H₃₁N₅O₄S
• SMILES: S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)Cc2c3c(n(c2)C)cccc3)C1=O)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C29H31N5O4S/c1-19(35)30-23-7-9-24(10-8-23)39(37,38)31-26-11-12-27-21-13-20(15-34(27)29(26)36)14-33(17-21)18-22-16-32(2)28-6-4-3-5-25(22)28/h3-12,16,20-21,31H,13-15,17-18H2,1-2H3,(H,30,35)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=142.41 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.664 g/mol
• logS: -4.97243
• SlogP: 3.8025
• Reactive groups: 0

Topological Properties

• Globularity: 0.15818
• Sterimol/B1: 3.57745
• Sterimol/B2: 5.71007
• Sterimol/B3: 6.29527
• Sterimol/B4: 6.90383
• Sterimol/L: 18.4695

Surface and Volume Properties

• Accessible surface: 776.584
• Positive charged surface: 524.855
• Negative charged surface: 248.468
• Volume: 498.625
• Hydrophobic surface: 612.283
• Hydrophilic surface: 164.301

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0