ASINEX-ZINC00641537

MMsINC code: MMs00144679

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₂S
• SMILES: s1c2nc(nc(NC(Cc3c4c([nH]c3)cccc4)C(O)=O)c2cc1CC)C
• InChI: InChI=1/C20H20N4O2S/c1-3-13-9-15-18(22-11(2)23-19(15)27-13)24-17(20(25)26)8-12-10-21-16-7-5-4-6-14(12)16/h4-7,9-10,17,21H,3,8H2,1-2H3,(H,25,26)(H,22,23,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=64.7283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.472 g/mol
• logS: -5.28295
• SlogP: 4.15116
• Reactive groups: 0

Topological Properties

• Globularity: 0.260147
• Sterimol/B1: 4.26331
• Sterimol/B2: 4.60097
• Sterimol/B3: 5.93467
• Sterimol/B4: 6.38464
• Sterimol/L: 13.7125

Surface and Volume Properties

• Accessible surface: 607.313
• Positive charged surface: 358.199
• Negative charged surface: 241.395
• Volume: 354.25
• Hydrophobic surface: 411.497
• Hydrophilic surface: 195.816

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