CHEMDIV-ZINC04922056

MMsINC code: MMs00967942

• Type: Neutral
• Formula: C₂₃H₂₈N₂OS
• SMILES: S(CC(=O)NCCC=1CCCCC=1)c1c2CCCCc2nc2c1cccc2
• InChI: InChI=1/C23H28N2OS/c26-22(24-15-14-17-8-2-1-3-9-17)16-27-23-18-10-4-6-12-20(18)25-21-13-7-5-11-19(21)23/h4,6,8,10,12H,1-3,5,7,9,11,13-16H2,(H,24,26)

Potential Energy
Epot(MMFF94)=73.6405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.556 g/mol
• logS: -6.22355
• SlogP: 5.21234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278202
• Sterimol/B1: 2.44756
• Sterimol/B2: 3.32484
• Sterimol/B3: 3.66998
• Sterimol/B4: 9.6928
• Sterimol/L: 19.2729

Surface and Volume Properties

• Accessible surface: 687.884
• Positive charged surface: 475.492
• Negative charged surface: 208.272
• Volume: 385.5
• Hydrophobic surface: 589.01
• Hydrophilic surface: 98.874

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1