CHEMDIV-ZINC03007052

MMsINC code: MMs00901039

• Type: Ionized
• Formula: C₂₈H₃₂N₃O₅S₂+
• SMILES: s1c2c(CC[NH+](C2)CC)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1
• InChI: InChI=1/C28H31N3O5S2/c1-3-30-15-14-23-24(18-30)37-27(25(23)28(33)36-4-2)29-26(32)20-9-11-22(12-10-20)38(34,35)31-16-13-19-7-5-6-8-21(19)17-31/h5-12H,3-4,13-18H2,1-2H3,(H,29,32)/p+1

Potential Energy
Epot(MMFF94)=67.2775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.712 g/mol
• logS: -6.40521
• SlogP: 3.41774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0576988
• Sterimol/B1: 2.14387
• Sterimol/B2: 4.83811
• Sterimol/B3: 5.06551
• Sterimol/B4: 11.2696
• Sterimol/L: 21.6601

Surface and Volume Properties

• Accessible surface: 859.547
• Positive charged surface: 547.497
• Negative charged surface: 312.049
• Volume: 511.625
• Hydrophobic surface: 670.925
• Hydrophilic surface: 188.622

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