PUBCHEM-ZINC03870763

MMsINC code: MMs03079869

• Type: Neutral
• Formula: C₂₃H₃₀F₂N₆O₅S
• SMILES: s1cccc1C1=NC=C(N)C(=O)N1CC(=O)NC(C(C)C)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
• InChI: InChI=1/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=181.874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.592 g/mol
• logS: -4.19204
• SlogP: 0.3505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492856
• Sterimol/B1: 2.20777
• Sterimol/B2: 2.58133
• Sterimol/B3: 4.73055
• Sterimol/B4: 11.461
• Sterimol/L: 19.2146

Surface and Volume Properties

• Accessible surface: 760.506
• Positive charged surface: 528.973
• Negative charged surface: 231.533
• Volume: 466.625
• Hydrophobic surface: 502.545
• Hydrophilic surface: 257.961

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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