PUBCHEM-ZINC02497007

MMsINC code: MMs02889652

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₂S
• SMILES: s1cccc1CNC(=O)C(NC(=O)C1CCC(CC1)CC)C(C)C
• InChI: InChI=1/C19H30N2O2S/c1-4-14-7-9-15(10-8-14)18(22)21-17(13(2)3)19(23)20-12-16-6-5-11-24-16/h5-6,11,13-15,17H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+,17-/m1/s1

Potential Energy
Epot(MMFF94)=56.6632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.527 g/mol
• logS: -5.12596
• SlogP: 3.9879
• Reactive groups: 0

Topological Properties

• Globularity: 0.0994506
• Sterimol/B1: 2.42845
• Sterimol/B2: 3.79577
• Sterimol/B3: 3.92516
• Sterimol/B4: 9.43445
• Sterimol/L: 16.6374

Surface and Volume Properties

• Accessible surface: 639.317
• Positive charged surface: 411.902
• Negative charged surface: 227.415
• Volume: 356
• Hydrophobic surface: 530.511
• Hydrophilic surface: 108.806

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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