NCID-ZINC01565334

MMsINC code: MMs02226908

• Type: Neutral
• Formula: C₂₁H₂₀N₄O₆S
• SMILES: S(Cc1cc2c(N=C(NC2=O)N)cc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H20N4O6S/c22-21-24-15-6-1-11(9-14(15)19(29)25-21)10-32-13-4-2-12(3-5-13)18(28)23-16(20(30)31)7-8-17(26)27/h1-6,9,16H,7-8,10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=39.5825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.479 g/mol
• logS: -5.14946
• SlogP: 1.9827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359061
• Sterimol/B1: 2.16312
• Sterimol/B2: 2.20213
• Sterimol/B3: 5.42666
• Sterimol/B4: 8.77217
• Sterimol/L: 21.8068

Surface and Volume Properties

• Accessible surface: 731.115
• Positive charged surface: 421.296
• Negative charged surface: 309.82
• Volume: 392.375
• Hydrophobic surface: 317.449
• Hydrophilic surface: 413.666

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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