PUBCHEM-ZINC05115819

MMsINC code: MMs03203607

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₄S
• SMILES: S(CC1OC(n2c3NC=NC(=O)c3nc2)C(O)C1O)C
• InChI: InChI=1/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=96.4202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.323 g/mol
• logS: -1.80915
• SlogP: -0.4452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616865
• Sterimol/B1: 2.7054
• Sterimol/B2: 2.92464
• Sterimol/B3: 3.51534
• Sterimol/B4: 6.60495
• Sterimol/L: 15.0022

Surface and Volume Properties

• Accessible surface: 495.242
• Positive charged surface: 318.78
• Negative charged surface: 176.462
• Volume: 249.25
• Hydrophobic surface: 242.637
• Hydrophilic surface: 252.605

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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