SIAL-ZINC04543359

MMsINC code: MMs03921499

• Type: Neutral
• Formula: C₂₇H₄₆O₄S
• SMILES: S(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=127.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.727 g/mol
• logS: -10.8146
• SlogP: 6.6501
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493161
• Sterimol/B1: 3.90771
• Sterimol/B2: 3.94597
• Sterimol/B3: 4.04658
• Sterimol/B4: 4.64724
• Sterimol/L: 23.4111

Surface and Volume Properties

• Accessible surface: 734.527
• Positive charged surface: 499.23
• Negative charged surface: 235.297
• Volume: 464.875
• Hydrophobic surface: 512.334
• Hydrophilic surface: 222.193

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0