PUBCHEM-ZINC01379317

MMsINC code: MMs02800565

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₅S₂
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1ccc(S(=O)(=O)N(C)C)cc1
• InChI: InChI=1/C20H25N3O5S2/c1-22(2)29(25,26)17-10-12-18(13-11-17)30(27,28)23-14-6-9-19(23)20(24)21-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,21,24)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=60.3593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.568 g/mol
• logS: -3.70485
• SlogP: 1.6728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503828
• Sterimol/B1: 3.87997
• Sterimol/B2: 4.39067
• Sterimol/B3: 5.04937
• Sterimol/B4: 6.48291
• Sterimol/L: 20.1383

Surface and Volume Properties

• Accessible surface: 711.642
• Positive charged surface: 448.644
• Negative charged surface: 262.998
• Volume: 400.75
• Hydrophobic surface: 575.098
• Hydrophilic surface: 136.544

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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