SIAL-ZINC04545914

MMsINC code: MMs03922010

• Type: Neutral
• Formula: C₂₆H₄₃NO₇S
• SMILES: S(OC1CC2CCC3C4CCC(C(CCC(=O)NCC(O)=O)C)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=140.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.696 g/mol
• logS: -8.88563
• SlogP: 3.8847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670338
• Sterimol/B1: 2.18318
• Sterimol/B2: 4.60971
• Sterimol/B3: 5.46562
• Sterimol/B4: 6.64318
• Sterimol/L: 24.5092

Surface and Volume Properties

• Accessible surface: 756.265
• Positive charged surface: 498.233
• Negative charged surface: 258.032
• Volume: 474.25
• Hydrophobic surface: 427.645
• Hydrophilic surface: 328.62

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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