NCID-ZINC05606971

MMsINC code: MMs02479866

• Type: Neutral
• Formula: C₁₀H₁₃FN₆O₆S
• SMILES: S(OCC1(F)OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)N
• InChI: InChI=1/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/t5-,6-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=61.2049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.314 g/mol
• logS: -1.99652
• SlogP: -1.9396
• Reactive groups: 0

Topological Properties

• Globularity: 0.112713
• Sterimol/B1: 2.47578
• Sterimol/B2: 4.18114
• Sterimol/B3: 4.93465
• Sterimol/B4: 5.53364
• Sterimol/L: 15.6968

Surface and Volume Properties

• Accessible surface: 521.986
• Positive charged surface: 340.252
• Negative charged surface: 181.733
• Volume: 262
• Hydrophobic surface: 119.473
• Hydrophilic surface: 402.513

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 1