ENAMINE-ZINC03416104

MMsINC code: MMs01428927

• Type: Neutral
• Formula: C₂₄H₂₉NO₆S
• SMILES: S(Oc1ccccc1C(OCC(=O)NC1CCCCC1C)=O)(=O)(=O)c1cc(ccc1C)C
• InChI: InChI=1/C24H29NO6S/c1-16-12-13-18(3)22(14-16)32(28,29)31-21-11-7-5-9-19(21)24(27)30-15-23(26)25-20-10-6-4-8-17(20)2/h5,7,9,11-14,17,20H,4,6,8,10,15H2,1-3H3,(H,25,26)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=112.983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.563 g/mol
• logS: -6.34381
• SlogP: 3.92284
• Reactive groups: 0

Topological Properties

• Globularity: 0.038033
• Sterimol/B1: 2.83717
• Sterimol/B2: 3.51714
• Sterimol/B3: 5.56377
• Sterimol/B4: 6.60077
• Sterimol/L: 21.4142

Surface and Volume Properties

• Accessible surface: 745.972
• Positive charged surface: 463.759
• Negative charged surface: 282.213
• Volume: 426
• Hydrophobic surface: 614.608
• Hydrophilic surface: 131.364

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1