ANALYTICONDISCOVERY-ZINC05399934

MMsINC code: MMs00036403

• Type: Neutral
• Formula: C₂₅H₂₆FN₅O₄S
• SMILES: S=C(NC1C2OCC(Nc3nc(ccn3)-c3cc(F)ccc3)C2OC1)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1/C25H26FN5O4S/c1-32-17-9-16(10-18(11-17)33-2)28-25(36)31-21-13-35-22-20(12-34-23(21)22)30-24-27-7-6-19(29-24)14-4-3-5-15(26)8-14/h3-11,20-23H,12-13H2,1-2H3,(H,27,29,30)(H2,28,31,36)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=155.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.578 g/mol
• logS: -7.11411
• SlogP: 3.2332
• Reactive groups: 0

Topological Properties

• Globularity: 0.021887
• Sterimol/B1: 2.7916
• Sterimol/B2: 3.05973
• Sterimol/B3: 4.73992
• Sterimol/B4: 6.88574
• Sterimol/L: 25.6032

Surface and Volume Properties

• Accessible surface: 820.419
• Positive charged surface: 567.981
• Negative charged surface: 246.696
• Volume: 457.25
• Hydrophobic surface: 646.731
• Hydrophilic surface: 173.688

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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