ANALYTICONDISCOVERY-ZINC03840847

MMsINC code: MMs00027684

• Type: Neutral
• Formula: C₂₄H₃₃N₃O₂S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1N)C)C
• InChI: InChI=1/C24H33N3O2S/c1-14(22(29)27(4)13-16-8-6-5-7-9-16)17-10-11-24(3)12-18-20(26-23(25)30-18)15(2)19(24)21(17)28/h5-9,14-15,17,19,21,28H,10-13H2,1-4H3,(H2,25,26)/t14-,15-,17-,19+,21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=138.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.613 g/mol
• logS: -4.62931
• SlogP: 4.33937
• Reactive groups: 0

Topological Properties

• Globularity: 0.10635
• Sterimol/B1: 2.34188
• Sterimol/B2: 2.83599
• Sterimol/B3: 5.58839
• Sterimol/B4: 6.9689
• Sterimol/L: 18.243

Surface and Volume Properties

• Accessible surface: 670.665
• Positive charged surface: 446.952
• Negative charged surface: 223.712
• Volume: 417.375
• Hydrophobic surface: 480.222
• Hydrophilic surface: 190.443

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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