PUBCHEM-ZINC03922077

MMsINC code: MMs03084628

• Type: Neutral
• Formula: C₂₂H₂₃N₆O₅S₂+
• SMILES: s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(C[n+]3c4CCCc4ccc3)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b26-15-/t16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=157.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.595 g/mol
• logS: -4.22816
• SlogP: 0.55714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462909
• Sterimol/B1: 3.5614
• Sterimol/B2: 3.95854
• Sterimol/B3: 4.80724
• Sterimol/B4: 7.69499
• Sterimol/L: 20.2758

Surface and Volume Properties

• Accessible surface: 746.276
• Positive charged surface: 446.022
• Negative charged surface: 266.17
• Volume: 440.125
• Hydrophobic surface: 481.419
• Hydrophilic surface: 264.857

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