ASINEX-ZINC00727168

MMsINC code: MMs00155363

• Type: Neutral
• Formula: C₂₁H₁₉N₅O₂S
• SMILES: S(CC(=O)N)C1=NC(C)=C(C(=O)Nc2ccccc2)C(C1C#N)c1ccncc1
• InChI: InChI=1/C21H19N5O2S/c1-13-18(20(28)26-15-5-3-2-4-6-15)19(14-7-9-24-10-8-14)16(11-22)21(25-13)29-12-17(23)27/h2-10,16,19H,12H2,1H3,(H2,23,27)(H,26,28)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=104.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.482 g/mol
• logS: -4.65629
• SlogP: 2.84828
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970464
• Sterimol/B1: 2.34128
• Sterimol/B2: 2.72681
• Sterimol/B3: 6.89128
• Sterimol/B4: 8.92006
• Sterimol/L: 18.3611

Surface and Volume Properties

• Accessible surface: 652.594
• Positive charged surface: 394.194
• Negative charged surface: 258.4
• Volume: 373.75
• Hydrophobic surface: 414.51
• Hydrophilic surface: 238.084

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1