ENAMINE-ZINC03371035

MMsINC code: MMs01401827

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₅S₂
• SMILES: S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C22H26N4O5S2/c1-3-4-9-26-18-7-6-16(33(23,28)29)11-17(18)25-22(26)32-14(2)21(27)24-12-15-5-8-19-20(10-15)31-13-30-19/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,24,27)(H2,23,28,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=40.6512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.605 g/mol
• logS: -6.81532
• SlogP: 3.5423
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703707
• Sterimol/B1: 2.4677
• Sterimol/B2: 3.31117
• Sterimol/B3: 5.92122
• Sterimol/B4: 12.7271
• Sterimol/L: 19.5619

Surface and Volume Properties

• Accessible surface: 793.603
• Positive charged surface: 492.8
• Negative charged surface: 300.803
• Volume: 432
• Hydrophobic surface: 480.745
• Hydrophilic surface: 312.858

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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: 0