PUBCHEM-ZINC06233965

MMsINC code: MMs03627495

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₃S
• SMILES: S(=O)(=O)(NC(CC(C)C)C(=O)NC1CCCCC1C)c1ccc(cc1)C
• InChI: InChI=1/C20H32N2O3S/c1-14(2)13-19(20(23)21-18-8-6-5-7-16(18)4)22-26(24,25)17-11-9-15(3)10-12-17/h9-12,14,16,18-19,22H,5-8,13H2,1-4H3,(H,21,23)/t16-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=52.7663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.553 g/mol
• logS: -5.10168
• SlogP: 3.38292
• Reactive groups: 0

Topological Properties

• Globularity: 0.115246
• Sterimol/B1: 2.48155
• Sterimol/B2: 3.24619
• Sterimol/B3: 6.56877
• Sterimol/B4: 7.68796
• Sterimol/L: 17.1484

Surface and Volume Properties

• Accessible surface: 644.901
• Positive charged surface: 424.719
• Negative charged surface: 220.182
• Volume: 378
• Hydrophobic surface: 505.491
• Hydrophilic surface: 139.41

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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