NCID-ZINC01719169

MMsINC code: MMs02344362

• Type: Neutral
• Formula: C₁₂H₁₄N₄O₅S
• SMILES: S=C(N)c1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=O
• InChI: InChI=1/C12H14N4O5S/c13-9(22)4-1-16(10-6(4)11(20)15-3-14-10)12-8(19)7(18)5(2-17)21-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,22)(H,14,15,20)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=117.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.333 g/mol
• logS: -1.60632
• SlogP: -1.7675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667296
• Sterimol/B1: 2.86605
• Sterimol/B2: 3.71946
• Sterimol/B3: 4.98242
• Sterimol/B4: 5.93226
• Sterimol/L: 12.4997

Surface and Volume Properties

• Accessible surface: 495.596
• Positive charged surface: 320.567
• Negative charged surface: 175.029
• Volume: 264.75
• Hydrophobic surface: 125.642
• Hydrophilic surface: 369.954

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