NCID-ZINC05743307

MMsINC code: MMs02493944

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₆S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(CO)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C14H16N4O6S/c1-6(20)22-10-8(3-19)24-14(11(10)23-7(2)21)18-5-17-9-12(18)15-4-16-13(9)25/h4-5,8,10-11,14,19H,3H2,1-2H3,(H,15,16,25)/t8-,10-,11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=104.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.37 g/mol
• logS: -3.10415
• SlogP: -0.139
• Reactive groups: 0

Topological Properties

• Globularity: 0.378497
• Sterimol/B1: 2.13312
• Sterimol/B2: 4.73906
• Sterimol/B3: 6.7388
• Sterimol/B4: 7.38825
• Sterimol/L: 12.9802

Surface and Volume Properties

• Accessible surface: 559.977
• Positive charged surface: 324.618
• Negative charged surface: 235.359
• Volume: 305.75
• Hydrophobic surface: 280.578
• Hydrophilic surface: 279.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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