PUBCHEM-ZINC03871924

MMsINC code: MMs03080828

• 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)=203.35 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: 0.0565359
• Sterimol/B1: 3.1244
• Sterimol/B2: 3.92181
• Sterimol/B3: 4.24608
• Sterimol/B4: 7.49868
• Sterimol/L: 20.2128

Surface and Volume Properties

• Accessible surface: 707.107
• Positive charged surface: 457.469
• Negative charged surface: 216.056
• Volume: 407.75
• Hydrophobic surface: 401.851
• Hydrophilic surface: 305.256

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