NCID-ZINC04783121

MMsINC code: MMs02405594

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₄S
• SMILES: S=C1Nc2n(cnc2C=N1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C10H12N4O4S/c15-2-5-6(16)7(17)9(18-5)14-3-12-4-1-11-10(19)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,19)/t5-,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=101.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.296 g/mol
• logS: -1.65461
• SlogP: -1.2806
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717384
• Sterimol/B1: 2.66189
• Sterimol/B2: 2.84422
• Sterimol/B3: 3.76244
• Sterimol/B4: 6.17361
• Sterimol/L: 13.6019

Surface and Volume Properties

• Accessible surface: 454.403
• Positive charged surface: 280.573
• Negative charged surface: 173.829
• Volume: 231.625
• Hydrophobic surface: 151.939
• Hydrophilic surface: 302.464

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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