PUBCHEM-ZINC04856221

MMsINC code: MMs03178866

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C21H26N2O4S/c24-21(22-15-19-6-3-13-27-19)17-9-11-23(12-10-17)28(25,26)20-8-7-16-4-1-2-5-18(16)14-20/h1-2,4-5,7-8,14,17,19H,3,6,9-13,15H2,(H,22,24)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=55.6869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -4.35277
• SlogP: 2.5357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392258
• Sterimol/B1: 2.67736
• Sterimol/B2: 3.22041
• Sterimol/B3: 5.30087
• Sterimol/B4: 6.8296
• Sterimol/L: 20.4777

Surface and Volume Properties

• Accessible surface: 678.659
• Positive charged surface: 440.032
• Negative charged surface: 227.555
• Volume: 375.625
• Hydrophobic surface: 578.496
• Hydrophilic surface: 100.163

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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