CHEMDIV-ZINC04564065

MMsINC code: MMs00937742

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₂S
• SMILES: S(CC(=O)NCCCN1C(CCCC1C)C)C1=CC(=O)N(c2c1cccc2)CC
• InChI: InChI=1/C23H33N3O2S/c1-4-25-20-12-6-5-11-19(20)21(15-23(25)28)29-16-22(27)24-13-8-14-26-17(2)9-7-10-18(26)3/h5-6,11-12,15,17-18H,4,7-10,13-14,16H2,1-3H3,(H,24,27)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=89.1623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.602 g/mol
• logS: -5.17464
• SlogP: 3.8964
• Reactive groups: 0

Topological Properties

• Globularity: 0.0248331
• Sterimol/B1: 2.15044
• Sterimol/B2: 3.74163
• Sterimol/B3: 4.21761
• Sterimol/B4: 8.04508
• Sterimol/L: 21.3774

Surface and Volume Properties

• Accessible surface: 722.248
• Positive charged surface: 490.017
• Negative charged surface: 232.232
• Volume: 416.875
• Hydrophobic surface: 553.768
• Hydrophilic surface: 168.48

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