CHEMDIV-ZINC06730177

MMsINC code: MMs01003552

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃S
• SMILES: S(=O)(=O)(NC1CCCc2c1cccc2)c1cc2CC(N(c2cc1)C(=O)CC)C
• InChI: InChI=1/C22H26N2O3S/c1-3-22(25)24-15(2)13-17-14-18(11-12-21(17)24)28(26,27)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-12,14-15,20,23H,3,6,8,10,13H2,1-2H3/t15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=63.2153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.527 g/mol
• logS: -4.70793
• SlogP: 3.82554
• Reactive groups: 0

Topological Properties

• Globularity: 0.105807
• Sterimol/B1: 2.42578
• Sterimol/B2: 4.29304
• Sterimol/B3: 6.32642
• Sterimol/B4: 6.4437
• Sterimol/L: 18.1745

Surface and Volume Properties

• Accessible surface: 646.191
• Positive charged surface: 401.545
• Negative charged surface: 244.646
• Volume: 377.75
• Hydrophobic surface: 505.298
• Hydrophilic surface: 140.893

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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