NCID-ZINC01614195

MMsINC code: MMs02264112

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅S
• SMILES: S(C)C=1NC(=O)c2c(n(nc2)C2OC(CO)C(O)C2O)N=1
• InChI: InChI=1/C11H14N4O5S/c1-21-11-13-8-4(9(19)14-11)2-12-15(8)10-7(18)6(17)5(3-16)20-10/h2,5-7,10,16-18H,3H2,1H3,(H,13,14,19)/t5-,6-,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=67.3748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.322 g/mol
• logS: -1.44519
• SlogP: -1.316
• Reactive groups: 0

Topological Properties

• Globularity: 0.117398
• Sterimol/B1: 2.34133
• Sterimol/B2: 3.35713
• Sterimol/B3: 4.4558
• Sterimol/B4: 7.84304
• Sterimol/L: 13.5932

Surface and Volume Properties

• Accessible surface: 506.428
• Positive charged surface: 323.167
• Negative charged surface: 183.261
• Volume: 256.375
• Hydrophobic surface: 212.887
• Hydrophilic surface: 293.541

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