PUBCHEM-ZINC05028186

MMsINC code: MMs03190507

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₃S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1CCC(CC1)CCCC
• InChI: InChI=1/C19H30N2O3S/c1-2-3-4-15-5-9-17(10-6-15)19(22)21-14-13-16-7-11-18(12-8-16)25(20,23)24/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H,21,22)(H2,20,23,24)/t15-,17+

Potential Energy
Epot(MMFF94)=26.9433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.526 g/mol
• logS: -5.73449
• SlogP: 2.98927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525737
• Sterimol/B1: 2.45393
• Sterimol/B2: 3.08556
• Sterimol/B3: 4.30639
• Sterimol/B4: 8.89063
• Sterimol/L: 19.2568

Surface and Volume Properties

• Accessible surface: 664.452
• Positive charged surface: 447.145
• Negative charged surface: 217.307
• Volume: 359
• Hydrophobic surface: 481.855
• Hydrophilic surface: 182.597

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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