PUBCHEM-ZINC03871925

MMsINC code: MMs03080829

• Type: Neutral
• Formula: C₁₉H₂₅N₆O₅S₂+
• SMILES: s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(C[N+]3(CCCC3)C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=203.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.578 g/mol
• logS: -3.56864
• SlogP: 0.0548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779828
• Sterimol/B1: 3.01834
• Sterimol/B2: 5.59719
• Sterimol/B3: 5.6516
• Sterimol/B4: 5.85655
• Sterimol/L: 18.3965

Surface and Volume Properties

• Accessible surface: 698.747
• Positive charged surface: 456.238
• Negative charged surface: 225.78
• Volume: 408.125
• Hydrophobic surface: 400.324
• Hydrophilic surface: 298.423

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0