ENAMINE-ZINC03366897

MMsINC code: MMs01399186

• Type: Neutral
• Formula: C₂₆H₂₇N₄O₃S₂+
• SMILES: S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1[nH+]c(c([nH]1)-c1ccc(cc1)C)-c1ccc(cc1)C
• InChI: InChI=1/C26H26N4O3S2/c1-16-4-8-19(9-5-16)23-24(20-10-6-17(2)7-11-20)30-26(29-23)34-18(3)25(31)28-21-12-14-22(15-13-21)35(27,32)33/h4-15,18H,1-3H3,(H,28,31)(H,29,30)(H2,27,32,33)/p+1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=42.4715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.659 g/mol
• logS: -9.8763
• SlogP: 4.54634
• Reactive groups: 0

Topological Properties

• Globularity: 0.033485
• Sterimol/B1: 2.49657
• Sterimol/B2: 3.6969
• Sterimol/B3: 3.89142
• Sterimol/B4: 10.8161
• Sterimol/L: 22.4006

Surface and Volume Properties

• Accessible surface: 832.69
• Positive charged surface: 471.891
• Negative charged surface: 360.799
• Volume: 476.25
• Hydrophobic surface: 577.986
• Hydrophilic surface: 254.704

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

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