CHEMDIV-ZINC03008072

MMsINC code: MMs00901370

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)CCC
• InChI: InChI=1/C17H26N2O3S/c1-3-12-23(21,22)19-11-7-10-16(13-19)17(20)18-14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H,18,20)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=22.6889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.472 g/mol
• logS: -2.5801
• SlogP: 2.4111
• Reactive groups: 0

Topological Properties

• Globularity: 0.104626
• Sterimol/B1: 2.06601
• Sterimol/B2: 4.07883
• Sterimol/B3: 4.21058
• Sterimol/B4: 7.93581
• Sterimol/L: 15.8221

Surface and Volume Properties

• Accessible surface: 600.002
• Positive charged surface: 384.076
• Negative charged surface: 215.925
• Volume: 328.875
• Hydrophobic surface: 473.618
• Hydrophilic surface: 126.384

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