IFLAB-ZINC04569362

MMsINC code: MMs02059730

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccccc1C)c1ccc(cc1)C
• InChI: InChI=1/C21H25N3O4S/c1-15-9-11-18(12-10-15)29(27,28)24-13-5-7-17(24)14-22-20(25)21(26)23-19-8-4-3-6-16(19)2/h3-4,6,8-12,17H,5,7,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=92.1562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.65421
• SlogP: 2.21144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775354
• Sterimol/B1: 3.29735
• Sterimol/B2: 3.62244
• Sterimol/B3: 5.34104
• Sterimol/B4: 6.33677
• Sterimol/L: 20.2153

Surface and Volume Properties

• Accessible surface: 686.148
• Positive charged surface: 409.714
• Negative charged surface: 276.434
• Volume: 387.375
• Hydrophobic surface: 568.58
• Hydrophilic surface: 117.568

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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