ENAMINE-ZINC03613667

MMsINC code: MMs01524723

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C18H26N2O4S/c1-14-5-2-3-8-17(14)19-18(21)15-6-4-7-16(13-15)25(22,23)20-9-11-24-12-10-20/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3,(H,19,21)/t14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=59.4262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.482 g/mol
• logS: -3.40896
• SlogP: 2.016
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826706
• Sterimol/B1: 2.2877
• Sterimol/B2: 3.30356
• Sterimol/B3: 6.23424
• Sterimol/B4: 6.50669
• Sterimol/L: 16.9906

Surface and Volume Properties

• Accessible surface: 603.96
• Positive charged surface: 417.407
• Negative charged surface: 186.553
• Volume: 341.5
• Hydrophobic surface: 488.926
• Hydrophilic surface: 115.034

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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