ASINEX-ZINC02390804

MMsINC code: MMs00270783

• Type: Neutral
• Formula: C₉H₁₄N₄O₄S
• SMILES: S(CCC(N1C2NC(=O)NC2NC1=O)C(O)=O)C
• InChI: InChI=1/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/t4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=43.8254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.301 g/mol
• logS: -0.76076
• SlogP: -0.8171
• Reactive groups: 0

Topological Properties

• Globularity: 0.25284
• Sterimol/B1: 2.07505
• Sterimol/B2: 3.8229
• Sterimol/B3: 3.91128
• Sterimol/B4: 8.54635
• Sterimol/L: 11.2461

Surface and Volume Properties

• Accessible surface: 459.692
• Positive charged surface: 280.458
• Negative charged surface: 179.234
• Volume: 226.75
• Hydrophobic surface: 152.807
• Hydrophilic surface: 306.885

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1