CHEMDIV-ZINC04894191

MMsINC code: MMs00961805

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₂S
• SMILES: s1cccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C22H26N2O2S/c1-14-7-5-11-19(15(14)2)23-21(25)20-17-9-3-4-10-18(17)22(26)24(20)13-16-8-6-12-27-16/h3-4,6,8-10,12,14-15,19-20H,5,7,11,13H2,1-2H3,(H,23,25)/t14-,15-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=87.6759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.528 g/mol
• logS: -5.48269
• SlogP: 4.748
• Reactive groups: 0

Topological Properties

• Globularity: 0.113799
• Sterimol/B1: 3.08194
• Sterimol/B2: 4.29762
• Sterimol/B3: 4.39856
• Sterimol/B4: 8.52548
• Sterimol/L: 15.2092

Surface and Volume Properties

• Accessible surface: 629.279
• Positive charged surface: 369.61
• Negative charged surface: 259.669
• Volume: 375.875
• Hydrophobic surface: 535.037
• Hydrophilic surface: 94.242

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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