OTAVA-ZINC01930818

MMsINC code: MMs02568724

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₃S
• SMILES: s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CN(CC)C1CCCCC1
• InChI: InChI=1/C23H30N2O3S/c1-3-25(18-13-9-6-10-14-18)15-20(26)24-22-21(23(27)28-4-2)19(16-29-22)17-11-7-5-8-12-17/h5,7-8,11-12,16,18H,3-4,6,9-10,13-15H2,1-2H3,(H,24,26)

Potential Energy
Epot(MMFF94)=108.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.57 g/mol
• logS: -6.38354
• SlogP: 5.1849
• Reactive groups: 0

Topological Properties

• Globularity: 0.040622
• Sterimol/B1: 2.40018
• Sterimol/B2: 3.60567
• Sterimol/B3: 3.86947
• Sterimol/B4: 9.94517
• Sterimol/L: 18.9041

Surface and Volume Properties

• Accessible surface: 720.332
• Positive charged surface: 463.74
• Negative charged surface: 256.592
• Volume: 408.875
• Hydrophobic surface: 616.702
• Hydrophilic surface: 103.63

Pharmacophoric Properties

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