COMGENEX-ZINC06696920

MMsINC code: MMs01188826

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₄S
• SMILES: s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
• InChI: InChI=1/C20H21N3O4S/c24-19(17-4-2-10-28-17)21-8-7-18-22-15-11-13(20(25)26)5-6-16(15)23(18)12-14-3-1-9-27-14/h2,4-6,10-11,14H,1,3,7-9,12H2,(H,21,24)(H,25,26)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=51.8822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.471 g/mol
• logS: -3.977
• SlogP: 3.21387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692846
• Sterimol/B1: 3.07182
• Sterimol/B2: 4.3457
• Sterimol/B3: 4.38098
• Sterimol/B4: 7.50537
• Sterimol/L: 19.5579

Surface and Volume Properties

• Accessible surface: 665.712
• Positive charged surface: 399.73
• Negative charged surface: 265.982
• Volume: 363.125
• Hydrophobic surface: 500.764
• Hydrophilic surface: 164.948

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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