ASINEX-ZINC04977161

MMsINC code: MMs00420723

• 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)=113.575 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: 0.071774
• Sterimol/B1: 3.46214
• Sterimol/B2: 3.8244
• Sterimol/B3: 5.26531
• Sterimol/B4: 6.66036
• Sterimol/L: 20.5372

Surface and Volume Properties

• Accessible surface: 661.723
• Positive charged surface: 405.482
• Negative charged surface: 256.241
• Volume: 365.625
• Hydrophobic surface: 491.843
• Hydrophilic surface: 169.88

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