ASINEX-ZINC00810160

MMsINC code: MMs00174923

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃S
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCc1ccncc1
• InChI: InChI=1/C21H27N3O3S/c25-21(23-16-18-12-14-22-15-13-18)11-8-17-6-9-20(10-7-17)28(26,27)24-19-4-2-1-3-5-19/h6-7,9-10,12-15,19,24H,1-5,8,11,16H2,(H,23,25)

Potential Energy
Epot(MMFF94)=22.5898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.531 g/mol
• logS: -3.29328
• SlogP: 3.20797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465658
• Sterimol/B1: 2.67171
• Sterimol/B2: 3.9074
• Sterimol/B3: 5.26908
• Sterimol/B4: 5.83173
• Sterimol/L: 21.0977

Surface and Volume Properties

• Accessible surface: 698.012
• Positive charged surface: 478.445
• Negative charged surface: 219.567
• Volume: 385
• Hydrophobic surface: 554.65
• Hydrophilic surface: 143.362

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1