NCID-ZINC04522208

MMsINC code: MMs02389025

• Type: Neutral
• Formula: C₂₁H₃₂O₂S
• SMILES: SC1CC2C3C(CCC2(C)C1C(=O)C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C21H32O2S/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=154.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.551 g/mol
• logS: -5.32805
• SlogP: 4.4236
• Reactive groups: 1

Topological Properties

• Globularity: 0.147078
• Sterimol/B1: 2.68154
• Sterimol/B2: 3.00149
• Sterimol/B3: 5.32714
• Sterimol/B4: 5.78051
• Sterimol/L: 15.0262

Surface and Volume Properties

• Accessible surface: 545.253
• Positive charged surface: 384.988
• Negative charged surface: 160.264
• Volume: 347.375
• Hydrophobic surface: 413.484
• Hydrophilic surface: 131.769

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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