CHEMDIV-ZINC04872971

MMsINC code: MMs00959019

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
• InChI: InChI=1/C21H33N3O4S/c1-14(2)19(24-20(25)17-8-4-15(3)5-9-17)21(26)23-13-12-16-6-10-18(11-7-16)29(22,27)28/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H,23,26)(H,24,25)(H2,22,27,28)/t15-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=45.4365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.578 g/mol
• logS: -5.09215
• SlogP: 1.95977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437015
• Sterimol/B1: 2.94944
• Sterimol/B2: 3.3402
• Sterimol/B3: 4.68731
• Sterimol/B4: 7.3871
• Sterimol/L: 23.2545

Surface and Volume Properties

• Accessible surface: 729.766
• Positive charged surface: 480.505
• Negative charged surface: 249.261
• Volume: 407
• Hydrophobic surface: 476.927
• Hydrophilic surface: 252.839

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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