NCID-ZINC01625751

MMsINC code: MMs02272387

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₆S
• SMILES: s1c(ccc1N(Cc1cc2c(N=C(NC2=O)C)cc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=57.0142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.495 g/mol
• logS: -4.23355
• SlogP: 2.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657686
• Sterimol/B1: 2.55847
• Sterimol/B2: 3.08289
• Sterimol/B3: 4.45114
• Sterimol/B4: 11.0925
• Sterimol/L: 16.5679

Surface and Volume Properties

• Accessible surface: 704.274
• Positive charged surface: 438.96
• Negative charged surface: 265.314
• Volume: 401.25
• Hydrophobic surface: 410.26
• Hydrophilic surface: 294.014

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 0