NCID-ZINC03869322

MMsINC code: MMs02381148

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₃S
• SMILES: S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C
• InChI: InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=83.0282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.339 g/mol
• logS: -2.1571
• SlogP: -0.5138
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672142
• Sterimol/B1: 2.50327
• Sterimol/B2: 2.74332
• Sterimol/B3: 3.83975
• Sterimol/B4: 6.75478
• Sterimol/L: 14.8523

Surface and Volume Properties

• Accessible surface: 499.171
• Positive charged surface: 366.389
• Negative charged surface: 132.781
• Volume: 253.875
• Hydrophobic surface: 220.441
• Hydrophilic surface: 278.73

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