ENAMINE-ZINC02655531

MMsINC code: MMs01278579

• Type: Neutral
• Formula: C₂₅H₂₃N₅O₆S
• SMILES: S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)NNC(=O)CCC=1NC(=O)c2c(N=1)cccc2
• InChI: InChI=1/C25H23N5O6S/c1-36-18-11-9-17(10-12-18)30-37(34,35)19-6-4-5-16(15-19)24(32)29-28-23(31)14-13-22-26-21-8-3-2-7-20(21)25(33)27-22/h2-12,15,30H,13-14H2,1H3,(H,28,31)(H,29,32)(H,26,27,33)

Potential Energy
Epot(MMFF94)=92.2681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.554 g/mol
• logS: -5.89247
• SlogP: 2.5108
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412693
• Sterimol/B1: 2.39072
• Sterimol/B2: 3.59579
• Sterimol/B3: 5.52509
• Sterimol/B4: 8.44447
• Sterimol/L: 24.6968

Surface and Volume Properties

• Accessible surface: 813.052
• Positive charged surface: 483.606
• Negative charged surface: 329.445
• Volume: 454.75
• Hydrophobic surface: 537.335
• Hydrophilic surface: 275.717

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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