NCID-ZINC01702302

MMsINC code: MMs02331648

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₅S
• SMILES: S=C1N=C(N=C2NN=C(N=C12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C18H18N8O5S/c19-18-23-14-13(16(32)24-18)22-11(25-26-14)7-20-9-3-1-8(2-4-9)15(29)21-10(17(30)31)5-6-12(27)28/h1-4,10,20H,5-7H2,(H,21,29)(H,27,28)(H,30,31)(H3,19,23,24,26,32)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=89.4641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.459 g/mol
• logS: -5.05786
• SlogP: -0.4418
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287368
• Sterimol/B1: 2.3465
• Sterimol/B2: 2.62925
• Sterimol/B3: 5.01657
• Sterimol/B4: 8.30474
• Sterimol/L: 21.5085

Surface and Volume Properties

• Accessible surface: 729.734
• Positive charged surface: 416.733
• Negative charged surface: 313.001
• Volume: 380.875
• Hydrophobic surface: 225.821
• Hydrophilic surface: 503.913

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0