PUBCHEM-ZINC03915129

MMsINC code: MMs03084567

• Type: Neutral
• Formula: C₂₅H₃₆O₅S
• SMILES: SCC(=O)C1(OC(=O)CCC)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=185.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.624 g/mol
• logS: -5.46083
• SlogP: 4.0701
• Reactive groups: 1

Topological Properties

• Globularity: 0.169265
• Sterimol/B1: 2.43831
• Sterimol/B2: 3.8158
• Sterimol/B3: 5.45006
• Sterimol/B4: 9.05161
• Sterimol/L: 17.9737

Surface and Volume Properties

• Accessible surface: 671.257
• Positive charged surface: 444.152
• Negative charged surface: 227.104
• Volume: 428.625
• Hydrophobic surface: 478.476
• Hydrophilic surface: 192.781

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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