NCID-ZINC01579957

MMsINC code: MMs02237660

• Type: Neutral
• Formula: C₂₀H₁₉N₅O₆S
• SMILES: S(Cc1nc2c(N=C(NC2=O)N)cc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H19N5O6S/c21-20-24-13-6-3-11(22-16(13)18(29)25-20)9-32-12-4-1-10(2-5-12)17(28)23-14(19(30)31)7-8-15(26)27/h1-6,14H,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=60.7546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.467 g/mol
• logS: -4.19716
• SlogP: 1.3777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362835
• Sterimol/B1: 2.16614
• Sterimol/B2: 2.1963
• Sterimol/B3: 5.42584
• Sterimol/B4: 8.77974
• Sterimol/L: 21.7159

Surface and Volume Properties

• Accessible surface: 730.253
• Positive charged surface: 420.759
• Negative charged surface: 309.494
• Volume: 386.875
• Hydrophobic surface: 293.762
• Hydrophilic surface: 436.491

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0