ASINEX-ZINC04977163

MMsINC code: MMs00420724

• Type: Neutral
• Formula: C₁₈H₂₅NO₆S₂
• SMILES: S1CC(NC(=O)c2ccccc2)C(OS(=O)(=O)C)C1CCCCC(OC)=O
• InChI: InChI=1/C18H25NO6S2/c1-24-16(20)11-7-6-10-15-17(25-27(2,22)23)14(12-26-15)19-18(21)13-8-4-3-5-9-13/h3-5,8-9,14-15,17H,6-7,10-12H2,1-2H3,(H,19,21)/t14-,15+,17-/m1/s1

Potential Energy
Epot(MMFF94)=77.239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.531 g/mol
• logS: -3.93286
• SlogP: 1.9786
• Reactive groups: 1

Topological Properties

• Globularity: 0.0424466
• Sterimol/B1: 2.34236
• Sterimol/B2: 4.45925
• Sterimol/B3: 4.73815
• Sterimol/B4: 5.25724
• Sterimol/L: 21.9937

Surface and Volume Properties

• Accessible surface: 672.562
• Positive charged surface: 412.565
• Negative charged surface: 259.996
• Volume: 374.375
• Hydrophobic surface: 502.309
• Hydrophilic surface: 170.253

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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