NCID-ZINC01705591

MMsINC code: MMs02334111

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅S
• SMILES: S=C1NC(=O)c2n(cnc2N1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-2-11-7-4(14)8(18)13-10(20)12-7/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,20)/t3-,5-,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=51.2019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.295 g/mol
• logS: -1.69986
• SlogP: -1.9697
• Reactive groups: 0

Topological Properties

• Globularity: 0.10316
• Sterimol/B1: 2.35197
• Sterimol/B2: 3.53603
• Sterimol/B3: 3.72111
• Sterimol/B4: 5.65458
• Sterimol/L: 14.8812

Surface and Volume Properties

• Accessible surface: 458.767
• Positive charged surface: 292.305
• Negative charged surface: 166.462
• Volume: 235.625
• Hydrophobic surface: 120.224
• Hydrophilic surface: 338.543

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