ASINEX-ZINC04409425

MMsINC code: MMs00333227

• Type: Neutral
• Formula: C₁₃H₂₂N₂O₆S
• SMILES: S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(O)=O
• InChI: InChI=1/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/t8-,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=16.8286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.393 g/mol
• logS: -1.71311
• SlogP: 1.196
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381717
• Sterimol/B1: 2.53487
• Sterimol/B2: 3.2032
• Sterimol/B3: 3.70904
• Sterimol/B4: 8.21195
• Sterimol/L: 18.8892

Surface and Volume Properties

• Accessible surface: 602.765
• Positive charged surface: 449.993
• Negative charged surface: 152.772
• Volume: 300.5
• Hydrophobic surface: 370.419
• Hydrophilic surface: 232.346

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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