LOPAC-ZINC04096458

MMsINC code: MMs02126171

• Type: Neutral
• Formula: C₁₉H₂₈O₅S
• SMILES: S(OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=93.7453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.494 g/mol
• logS: -3.98857
• SlogP: 3.1406
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936962
• Sterimol/B1: 2.14407
• Sterimol/B2: 3.38534
• Sterimol/B3: 4.88513
• Sterimol/B4: 5.02168
• Sterimol/L: 16.6499

Surface and Volume Properties

• Accessible surface: 544.519
• Positive charged surface: 329.059
• Negative charged surface: 215.46
• Volume: 331.875
• Hydrophobic surface: 334.79
• Hydrophilic surface: 209.729

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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