NIH-ZINC06577851

MMsINC code: MMs02542175

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1OCC)c1c2ncccc2ccc1
• InChI: InChI=1/C23H25N3O4S/c1-2-30-20-12-4-3-11-19(20)25-23(27)18-10-7-15-26(16-18)31(28,29)21-13-5-8-17-9-6-14-24-22(17)21/h3-6,8-9,11-14,18H,2,7,10,15-16H2,1H3,(H,25,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=84.0735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.536 g/mol
• logS: -4.56986
• SlogP: 3.6729
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729916
• Sterimol/B1: 2.47534
• Sterimol/B2: 3.41798
• Sterimol/B3: 5.29385
• Sterimol/B4: 7.64522
• Sterimol/L: 19.0323

Surface and Volume Properties

• Accessible surface: 713.523
• Positive charged surface: 451.197
• Negative charged surface: 256.931
• Volume: 406.75
• Hydrophobic surface: 598.721
• Hydrophilic surface: 114.802

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