CHEMDIV-ZINC05066976

MMsINC code: MMs00986417

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1
• InChI: InChI=1/C22H23N3O3S/c1-16(17-8-3-2-4-9-17)24-22(26)19-12-7-15-25(19)29(27,28)20-13-5-10-18-11-6-14-23-21(18)20/h2-6,8-11,13-14,16,19H,7,12,15H2,1H3,(H,24,26)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=82.1594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.51 g/mol
• logS: -4.70704
• SlogP: 3.3608
• Reactive groups: 0

Topological Properties

• Globularity: 0.126036
• Sterimol/B1: 3.21545
• Sterimol/B2: 3.25721
• Sterimol/B3: 4.86435
• Sterimol/B4: 8.00539
• Sterimol/L: 16.4133

Surface and Volume Properties

• Accessible surface: 654.557
• Positive charged surface: 385.759
• Negative charged surface: 263.38
• Volume: 380.75
• Hydrophobic surface: 569.359
• Hydrophilic surface: 85.198

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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