CHEMDIV-ZINC05066954

MMsINC code: MMs00986406

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1C)C)c1c2ncccc2ccc1
• InChI: InChI=1/C22H23N3O3S/c1-15-10-11-18(16(2)14-15)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=104.112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.51 g/mol
• logS: -5.07018
• SlogP: 3.64344
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844634
• Sterimol/B1: 3.13306
• Sterimol/B2: 4.92676
• Sterimol/B3: 5.59094
• Sterimol/B4: 6.70557
• Sterimol/L: 18.0213

Surface and Volume Properties

• Accessible surface: 650.725
• Positive charged surface: 397.875
• Negative charged surface: 246.896
• Volume: 378.875
• Hydrophobic surface: 582.311
• Hydrophilic surface: 68.414

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