NCID-ZINC04743771

MMsINC code: MMs02399625

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₇S
• SMILES: S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)(=O)C
• InChI: InChI=1/C11H15N5O7S/c1-24(20,21)22-2-4-6(17)7(18)10(23-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6+,7+,10-/m1/s1

Potential Energy
Epot(MMFF94)=69.4861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.335 g/mol
• logS: -1.23393
• SlogP: -2.7364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825692
• Sterimol/B1: 2.78257
• Sterimol/B2: 3.74463
• Sterimol/B3: 4.27224
• Sterimol/B4: 6.4921
• Sterimol/L: 15.6497

Surface and Volume Properties

• Accessible surface: 542.794
• Positive charged surface: 343.124
• Negative charged surface: 199.671
• Volume: 278
• Hydrophobic surface: 203.482
• Hydrophilic surface: 339.312

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