SIAL-ZINC00056649

MMsINC code: MMs03911750

• 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)=85.7005 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: 0.081231
• Sterimol/B1: 2.65994
• Sterimol/B2: 2.71359
• Sterimol/B3: 4.81158
• Sterimol/B4: 6.20589
• Sterimol/L: 15.1517

Surface and Volume Properties

• Accessible surface: 500.216
• Positive charged surface: 353.872
• Negative charged surface: 146.344
• Volume: 253.125
• Hydrophobic surface: 208.989
• Hydrophilic surface: 291.227

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