ANALYTICONDISCOVERY-ZINC04201008

MMsINC code: MMs00029718

• Type: Neutral
• Formula: C₂₃H₃₂F₂N₆O₅S₂
• SMILES: S(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)NC(CCCNC(=O)CSC)C(=O)N)C
• InChI: InChI=1/C23H32F2N6O5S2/c1-37-11-18(32)27-8-3-4-17(21(26)34)28-22(35)20-16(7-9-31(20)19(33)12-38-2)30-23(36)29-15-6-5-13(24)10-14(15)25/h5-6,10,16-17,20H,3-4,7-9,11-12H2,1-2H3,(H2,26,34)(H,27,32)(H,28,35)(H2,29,30,36)/t16-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=107.481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.674 g/mol
• logS: -5.44634
• SlogP: 0.6483
• Reactive groups: 0

Topological Properties

• Globularity: 0.182819
• Sterimol/B1: 2.57621
• Sterimol/B2: 4.19522
• Sterimol/B3: 9.14804
• Sterimol/B4: 12.8487
• Sterimol/L: 21.1432

Surface and Volume Properties

• Accessible surface: 915.359
• Positive charged surface: 557.981
• Negative charged surface: 357.378
• Volume: 502.375
• Hydrophobic surface: 610.193
• Hydrophilic surface: 305.166

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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