PUBCHEM-ZINC06601346

MMsINC code: MMs03816352

• Type: Neutral
• Formula: C₃₂H₃₈N₆O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(OCC)cc2)C(=O)Cn2nnc3c2cccc3)cc1
• InChI: InChI=1/C32H38N6O5S/c1-4-43-26-18-14-23(15-19-26)31(32(40)33-24-10-6-5-7-11-24)38(25-16-20-27(21-17-25)44(41,42)36(2)3)30(39)22-37-29-13-9-8-12-28(29)34-35-37/h8-9,12-21,24,31H,4-7,10-11,22H2,1-3H3,(H,33,40)/t31-/m0/s1

Potential Energy
Epot(MMFF94)=176.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.759 g/mol
• logS: -6.64387
• SlogP: 4.6656
• Reactive groups: 0

Topological Properties

• Globularity: 0.188224
• Sterimol/B1: 2.07704
• Sterimol/B2: 2.57302
• Sterimol/B3: 8.23886
• Sterimol/B4: 14.7816
• Sterimol/L: 18.4878

Surface and Volume Properties

• Accessible surface: 927.662
• Positive charged surface: 597.95
• Negative charged surface: 329.712
• Volume: 575.625
• Hydrophobic surface: 748.831
• Hydrophilic surface: 178.831

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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