ANALYTICONDISCOVERY-ZINC04200769

MMsINC code: MMs00029527

• Type: Neutral
• Formula: C₃₀H₃₁N₅O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1/C30H31N5O6S/c1-41-29(37)26(18-21-19-31-25-15-9-8-14-24(21)25)33-28(36)27-20-34(30(38)32-22-10-4-2-5-11-22)16-17-35(27)42(39,40)23-12-6-3-7-13-23/h2-15,19,26-27,31H,16-18,20H2,1H3,(H,32,38)(H,33,36)/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=170.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.673 g/mol
• logS: -5.87895
• SlogP: 2.97537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978587
• Sterimol/B1: 4.26567
• Sterimol/B2: 4.26783
• Sterimol/B3: 6.81528
• Sterimol/B4: 10.7874
• Sterimol/L: 19.199

Surface and Volume Properties

• Accessible surface: 880.345
• Positive charged surface: 553.184
• Negative charged surface: 323.252
• Volume: 533.75
• Hydrophobic surface: 744.792
• Hydrophilic surface: 135.553

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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