CHEMDIV-ZINC04911669

MMsINC code: MMs00964966

• Type: Neutral
• Formula: C₂₂H₂₀N₄O₂S
• SMILES: S(Cc1ccc(cc1)C(=O)NCc1ccccc1OC)c1[nH]c2c(n1)cncc2
• InChI: InChI=1/C22H20N4O2S/c1-28-20-5-3-2-4-17(20)12-24-21(27)16-8-6-15(7-9-16)14-29-22-25-18-10-11-23-13-19(18)26-22/h2-11,13H,12,14H2,1H3,(H,24,27)(H,25,26)

Potential Energy
Epot(MMFF94)=79.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.494 g/mol
• logS: -5.90189
• SlogP: 4.7216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503732
• Sterimol/B1: 2.09784
• Sterimol/B2: 2.40283
• Sterimol/B3: 6.06395
• Sterimol/B4: 7.25003
• Sterimol/L: 21.5797

Surface and Volume Properties

• Accessible surface: 716.544
• Positive charged surface: 471.856
• Negative charged surface: 244.688
• Volume: 379
• Hydrophobic surface: 561.097
• Hydrophilic surface: 155.447

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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