PUBCHEM-ZINC02959843

MMsINC code: MMs02967272

• Type: Neutral
• Formula: C₁₉H₁₇N₅O₂S
• SMILES: S=C1Nc2ncccc2C(=O)N1CC(=O)NCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C19H17N5O2S/c25-16(20-9-7-12-10-22-15-6-2-1-4-13(12)15)11-24-18(26)14-5-3-8-21-17(14)23-19(24)27/h1-6,8,10,22H,7,9,11H2,(H,20,25)(H,21,23,27)

Potential Energy
Epot(MMFF94)=48.5044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.444 g/mol
• logS: -4.41183
• SlogP: 2.07437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683765
• Sterimol/B1: 2.82192
• Sterimol/B2: 3.42333
• Sterimol/B3: 4.39694
• Sterimol/B4: 6.86398
• Sterimol/L: 18.666

Surface and Volume Properties

• Accessible surface: 634.889
• Positive charged surface: 370.522
• Negative charged surface: 259.647
• Volume: 340.25
• Hydrophobic surface: 398.347
• Hydrophilic surface: 236.542

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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