ENAMINE-ZINC03284178

MMsINC code: MMs01349655

• Type: Ionized
• Formula: C₂₃H₂₂N₅O₅S₂+
• SMILES: s1cc(c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)-c1ccccc1
• InChI: InChI=1/C23H21N5O5S2/c29-22-21-17(16-6-2-1-3-7-16)15-34-23(21)25-20(24-22)14-26-10-12-27(13-11-26)35(32,33)19-9-5-4-8-18(19)28(30)31/h1-9,15H,10-14H2,(H,24,25,29)/p+1

Potential Energy
Epot(MMFF94)=83.6683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.591 g/mol
• logS: -7.10331
• SlogP: 1.6861
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716533
• Sterimol/B1: 3.91687
• Sterimol/B2: 3.97122
• Sterimol/B3: 5.0407
• Sterimol/B4: 6.02476
• Sterimol/L: 20.886

Surface and Volume Properties

• Accessible surface: 757.735
• Positive charged surface: 403.5
• Negative charged surface: 354.235
• Volume: 436.5
• Hydrophobic surface: 549.06
• Hydrophilic surface: 208.675

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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