NCID-ZINC05045547

MMsINC code: MMs02431146

• Type: Neutral
• Formula: C₁₂H₁₆FN₅O₃S
• SMILES: S(CC1OC(n2c3nc(F)nc(N)c3nc2)C(O)C1O)CC
• InChI: InChI=1/C12H16FN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,14,16,17)/t5-,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=89.0868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.356 g/mol
• logS: -3.38103
• SlogP: 0.0154
• Reactive groups: 1

Topological Properties

• Globularity: 0.0754267
• Sterimol/B1: 2.70051
• Sterimol/B2: 2.99037
• Sterimol/B3: 4.46107
• Sterimol/B4: 6.09438
• Sterimol/L: 16.4507

Surface and Volume Properties

• Accessible surface: 537.104
• Positive charged surface: 373.452
• Negative charged surface: 163.652
• Volume: 274.5
• Hydrophobic surface: 258.215
• Hydrophilic surface: 278.889

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1