CHEMDIV-ZINC05794683

MMsINC code: MMs00997469

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1/C22H26N2O3S/c1-16-8-11-19(12-9-16)28(26,27)24-14-4-6-18(15-24)22(25)23-21-13-10-17-5-2-3-7-20(17)21/h2-3,5,7-9,11-12,18,21H,4,6,10,13-15H2,1H3,(H,23,25)/t18-,21+/m0/s1

Potential Energy
Epot(MMFF94)=50.5984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.527 g/mol
• logS: -4.40733
• SlogP: 3.29489
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888268
• Sterimol/B1: 2.41985
• Sterimol/B2: 3.98198
• Sterimol/B3: 4.42355
• Sterimol/B4: 7.42093
• Sterimol/L: 18.8123

Surface and Volume Properties

• Accessible surface: 670.968
• Positive charged surface: 407.218
• Negative charged surface: 263.75
• Volume: 380.75
• Hydrophobic surface: 584.865
• Hydrophilic surface: 86.103

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