IBS-ZINC02115965

MMsINC code: MMs01788727

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅S
• SMILES: Sc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• 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-/m1/s1

Potential Energy
Epot(MMFF94)=67.4052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.31 g/mol
• logS: -2.28538
• SlogP: -2.4316
• Reactive groups: 0

Topological Properties

• Globularity: 0.11402
• Sterimol/B1: 3.17182
• Sterimol/B2: 4.49682
• Sterimol/B3: 4.51332
• Sterimol/B4: 4.56753
• Sterimol/L: 13.3245

Surface and Volume Properties

• Accessible surface: 489.474
• Positive charged surface: 316.194
• Negative charged surface: 173.28
• Volume: 247.625
• Hydrophobic surface: 114.197
• Hydrophilic surface: 375.277

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