PUBCHEM-ZINC03922669

MMsINC code: MMs03084642

• Type: Neutral
• Formula: C₁₉H₂₃N₈O₆S₂+
• SMILES: s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(C[n+]3n(CCO)c(N)cc3)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/p+1/b24-12-/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=196.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.575 g/mol
• logS: -3.07236
• SlogP: -1.2891
• Reactive groups: 0

Topological Properties

• Globularity: 0.138245
• Sterimol/B1: 4.42973
• Sterimol/B2: 5.1157
• Sterimol/B3: 6.10518
• Sterimol/B4: 6.22527
• Sterimol/L: 17.6556

Surface and Volume Properties

• Accessible surface: 718.038
• Positive charged surface: 444.752
• Negative charged surface: 238.356
• Volume: 431.75
• Hydrophobic surface: 371.692
• Hydrophilic surface: 346.346

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 2

Drug- and Lead-like Properties

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