ENAMINE-ZINC03363377

MMsINC code: MMs01397199

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₆S
• SMILES: S(=O)(=O)(N1CC(O)CC1C(OCC(=O)NC1CCCC(C)C1C)=O)c1ccc(cc1)C
• InChI: InChI=1/C22H32N2O6S/c1-14-7-9-18(10-8-14)31(28,29)24-12-17(25)11-20(24)22(27)30-13-21(26)23-19-6-4-5-15(2)16(19)3/h7-10,15-17,19-20,25H,4-6,11-13H2,1-3H3,(H,23,26)/t15-,16+,17+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=98.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.572 g/mol
• logS: -4.6893
• SlogP: 1.60302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830647
• Sterimol/B1: 2.32438
• Sterimol/B2: 3.52591
• Sterimol/B3: 5.445
• Sterimol/B4: 11.0198
• Sterimol/L: 16.9421

Surface and Volume Properties

• Accessible surface: 725.773
• Positive charged surface: 486.453
• Negative charged surface: 239.321
• Volume: 420.75
• Hydrophobic surface: 540.474
• Hydrophilic surface: 185.299

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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