ENAMINE-ZINC03457631

MMsINC code: MMs01455041

• Type: Neutral
• Formula: C₂₆H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N(CCC(=O)NCC([NH+](C)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C26H31N3O3S/c1-21-14-16-24(17-15-21)33(31,32)29(23-12-8-5-9-13-23)19-18-26(30)27-20-25(28(2)3)22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,27,30)/p+1/t25-/m0/s1

Potential Energy
Epot(MMFF94)=63.7171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.626 g/mol
• logS: -5.29211
• SlogP: 2.67792
• Reactive groups: 0

Topological Properties

• Globularity: 0.123859
• Sterimol/B1: 2.20235
• Sterimol/B2: 4.52848
• Sterimol/B3: 5.7367
• Sterimol/B4: 10.5601
• Sterimol/L: 17.7844

Surface and Volume Properties

• Accessible surface: 776.334
• Positive charged surface: 502.379
• Negative charged surface: 273.955
• Volume: 467.875
• Hydrophobic surface: 656.409
• Hydrophilic surface: 119.925

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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