IBS-ZINC02090818

MMsINC code: MMs01782202

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅S
• SMILES: S=C1NC2=C(N=C(NC2=O)N)N1C1OC(CO)C(O)C1O
• InChI: InChI=1/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4-,5-,8-/m0/s1

Potential Energy
Epot(MMFF94)=75.7772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.31 g/mol
• logS: -2.10893
• SlogP: -3.7709
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539373
• Sterimol/B1: 2.48816
• Sterimol/B2: 3.26496
• Sterimol/B3: 3.54838
• Sterimol/B4: 8.43896
• Sterimol/L: 12.7696

Surface and Volume Properties

• Accessible surface: 479.469
• Positive charged surface: 334.126
• Negative charged surface: 145.343
• Volume: 247
• Hydrophobic surface: 104.54
• Hydrophilic surface: 374.929

Pharmacophoric Properties

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