CHEMDIV-ZINC06800099

MMsINC code: MMs01028593

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₂S
• SMILES: S1N(C(CC)C(=O)NC2CCCCC2C)C(=O)c2c1cccc2
• InChI: InChI=1/C18H24N2O2S/c1-3-15(17(21)19-14-10-6-4-8-12(14)2)20-18(22)13-9-5-7-11-16(13)23-20/h5,7,9,11-12,14-15H,3-4,6,8,10H2,1-2H3,(H,19,21)/t12-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=65.4855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.468 g/mol
• logS: -5.08164
• SlogP: 3.623
• Reactive groups: 0

Topological Properties

• Globularity: 0.121312
• Sterimol/B1: 2.50425
• Sterimol/B2: 2.93025
• Sterimol/B3: 5.49282
• Sterimol/B4: 7.31415
• Sterimol/L: 16.0888

Surface and Volume Properties

• Accessible surface: 572.251
• Positive charged surface: 358.64
• Negative charged surface: 213.612
• Volume: 325.5
• Hydrophobic surface: 493.444
• Hydrophilic surface: 78.807

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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