ASINEX-ZINC00784789

MMsINC code: MMs00163336

• Type: Neutral
• Formula: C₂₀H₁₈N₄O₂S
• SMILES: s1c2CCCc2c2c1ncnc2NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C20H18N4O2S/c25-20(26)15(8-11-9-21-14-6-2-1-4-12(11)14)24-18-17-13-5-3-7-16(13)27-19(17)23-10-22-18/h1-2,4,6,9-10,15,21H,3,5,7-8H2,(H,25,26)(H,22,23,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=87.0757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.456 g/mol
• logS: -5.34909
• SlogP: 3.76901
• Reactive groups: 0

Topological Properties

• Globularity: 0.219678
• Sterimol/B1: 4.22424
• Sterimol/B2: 4.66028
• Sterimol/B3: 4.96765
• Sterimol/B4: 6.4225
• Sterimol/L: 15.0395

Surface and Volume Properties

• Accessible surface: 611.692
• Positive charged surface: 370.371
• Negative charged surface: 231.759
• Volume: 345
• Hydrophobic surface: 420.661
• Hydrophilic surface: 191.031

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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