CHEMDIV-ZINC04149226

MMsINC code: MMs00929625

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₃S
• SMILES: S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1
• InChI: InChI=1/C21H32N2O3S/c1-16-7-5-6-10-20(16)23-21(24)18-13-11-17(12-14-18)15-22-27(25,26)19-8-3-2-4-9-19/h2-4,8-9,16-18,20,22H,5-7,10-15H2,1H3,(H,23,24)/t16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=22.5148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.564 g/mol
• logS: -3.85707
• SlogP: 3.4662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0496726
• Sterimol/B1: 2.02654
• Sterimol/B2: 3.42075
• Sterimol/B3: 4.74093
• Sterimol/B4: 6.29448
• Sterimol/L: 20.7385

Surface and Volume Properties

• Accessible surface: 681.977
• Positive charged surface: 457.48
• Negative charged surface: 224.496
• Volume: 385.375
• Hydrophobic surface: 556.576
• Hydrophilic surface: 125.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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