CHEMDIV-ZINC05067008

MMsINC code: MMs00986426

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)Nc1cc(cc(c1)C)C)c1c2ncccc2ccc1
• InChI: InChI=1/C22H23N3O3S/c1-15-12-16(2)14-18(13-15)24-22(26)19-8-5-11-25(19)29(27,28)20-9-3-6-17-7-4-10-23-21(17)20/h3-4,6-7,9-10,12-14,19H,5,8,11H2,1-2H3,(H,24,26)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=99.0246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.51 g/mol
• logS: -5.38363
• SlogP: 3.64344
• Reactive groups: 0

Topological Properties

• Globularity: 0.10589
• Sterimol/B1: 2.31088
• Sterimol/B2: 3.43767
• Sterimol/B3: 6.22157
• Sterimol/B4: 7.84291
• Sterimol/L: 18.215

Surface and Volume Properties

• Accessible surface: 656.249
• Positive charged surface: 406.074
• Negative charged surface: 244.948
• Volume: 380
• Hydrophobic surface: 583.894
• Hydrophilic surface: 72.355

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