NIH-ZINC06577214

MMsINC code: MMs02541493

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₃S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NCCN1CCCCC1C)c1c2ncccc2ccc1
• InChI: InChI=1/C23H32N4O3S/c1-18-6-2-3-14-26(18)17-13-25-23(28)20-10-15-27(16-11-20)31(29,30)21-9-4-7-19-8-5-12-24-22(19)21/h4-5,7-9,12,18,20H,2-3,6,10-11,13-17H2,1H3,(H,25,28)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=55.8916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.6 g/mol
• logS: -3.34766
• SlogP: 2.6261
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325632
• Sterimol/B1: 2.44849
• Sterimol/B2: 3.37401
• Sterimol/B3: 4.60449
• Sterimol/B4: 7.24037
• Sterimol/L: 21.2643

Surface and Volume Properties

• Accessible surface: 725.05
• Positive charged surface: 511.797
• Negative charged surface: 208.316
• Volume: 427
• Hydrophobic surface: 607.168
• Hydrophilic surface: 117.882

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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