NCID-ZINC05030523

MMsINC code: MMs02430607

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅S
• SMILES: S=C1N(C)C(=NC=2N(C3OC(CO)C(O)C3O)C(=O)NC1=2)N
• InChI: InChI=1/C11H15N5O5S/c1-15-9(22)4-7(14-10(15)12)16(11(20)13-4)8-6(19)5(18)3(2-17)21-8/h3,5-6,8,17-19H,2H2,1H3,(H2,12,14)(H,13,20)/t3-,5+,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=84.0006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.337 g/mol
• logS: -1.80264
• SlogP: -2.7928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694095
• Sterimol/B1: 2.99681
• Sterimol/B2: 3.8338
• Sterimol/B3: 4.89243
• Sterimol/B4: 6.05845
• Sterimol/L: 12.7829

Surface and Volume Properties

• Accessible surface: 487.297
• Positive charged surface: 337.195
• Negative charged surface: 150.102
• Volume: 264
• Hydrophobic surface: 159.635
• Hydrophilic surface: 327.662

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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