NCID-ZINC05029210

MMsINC code: MMs02429981

• Type: Neutral
• Formula: C₂₁H₃₂O₃S
• SMILES: S(CC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C21H32O3S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(25-12-19(23)24)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17-,18-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=142.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.55 g/mol
• logS: -4.80699
• SlogP: 4.4965
• Reactive groups: 0

Topological Properties

• Globularity: 0.0937111
• Sterimol/B1: 2.05972
• Sterimol/B2: 4.24477
• Sterimol/B3: 4.37119
• Sterimol/B4: 5.37334
• Sterimol/L: 18.3447

Surface and Volume Properties

• Accessible surface: 578.139
• Positive charged surface: 416.225
• Negative charged surface: 161.914
• Volume: 356.75
• Hydrophobic surface: 382.863
• Hydrophilic surface: 195.276

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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