PUBCHEM-ZINC06067624

MMsINC code: MMs03520572

• Type: Neutral
• Formula: C₁₉H₂₈O₆S
• SMILES: S(OC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)C)(O)(=O)=O
• InChI: InChI=1/C19H28O6S/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(17(19)21)25-26(22,23)24/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=101.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.493 g/mol
• logS: -3.90411
• SlogP: 2.1114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826404
• Sterimol/B1: 2.13269
• Sterimol/B2: 3.45001
• Sterimol/B3: 4.75854
• Sterimol/B4: 5.58122
• Sterimol/L: 17.0519

Surface and Volume Properties

• Accessible surface: 559.334
• Positive charged surface: 348.963
• Negative charged surface: 210.371
• Volume: 338.125
• Hydrophobic surface: 312.745
• Hydrophilic surface: 246.589

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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