CHEMDIV-ZINC03042940

MMsINC code: MMs00907248

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₂S
• SMILES: S1CC(=O)Nc2cc(ccc12)C(=O)NCCCN1CC(CC(C1)C)C
• InChI: InChI=1/C19H27N3O2S/c1-13-8-14(2)11-22(10-13)7-3-6-20-19(24)15-4-5-17-16(9-15)21-18(23)12-25-17/h4-5,9,13-14H,3,6-8,10-12H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=62.5378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.51 g/mol
• logS: -4.16069
• SlogP: 2.8286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0211484
• Sterimol/B1: 2.19311
• Sterimol/B2: 2.33757
• Sterimol/B3: 4.00145
• Sterimol/B4: 6.49961
• Sterimol/L: 20.8934

Surface and Volume Properties

• Accessible surface: 643.383
• Positive charged surface: 445.663
• Negative charged surface: 197.721
• Volume: 353
• Hydrophobic surface: 450.888
• Hydrophilic surface: 192.495

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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