NCID-ZINC04416784

MMsINC code: MMs02386517

• Type: Neutral
• Formula: C₂₈H₃₆O₅S
• SMILES: S(OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-25-16-28(4)23(18(2)29)11-12-24(28)22-10-7-19-15-20(30)13-14-27(19,3)26(22)25/h5-6,8-9,15,22-26H,7,10-14,16H2,1-4H3/t22-,23+,24-,25+,26+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=171.152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.657 g/mol
• logS: -6.91009
• SlogP: 5.41592
• Reactive groups: 1

Topological Properties

• Globularity: 0.101692
• Sterimol/B1: 3.1264
• Sterimol/B2: 3.82679
• Sterimol/B3: 4.4409
• Sterimol/B4: 7.76257
• Sterimol/L: 16.0637

Surface and Volume Properties

• Accessible surface: 641.853
• Positive charged surface: 381.61
• Negative charged surface: 260.243
• Volume: 452.625
• Hydrophobic surface: 494.799
• Hydrophilic surface: 147.054

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0