ENAMINE-ZINC03192303

MMsINC code: MMs01301685

• Type: Neutral
• Formula: C₂₅H₂₃N₃O₅S₃
• SMILES: s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)Cc2c(C1)cccc2
• InChI: InChI=1/C25H23N3O5S3/c1-16-7-9-19(10-8-16)36(32,33)28-15-18-6-4-3-5-17(18)13-22(28)24(29)27-25-26-21-12-11-20(35(2,30)31)14-23(21)34-25/h3-12,14,22H,13,15H2,1-2H3,(H,26,27,29)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=115.371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.673 g/mol
• logS: -7.1481
• SlogP: 4.02889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737964
• Sterimol/B1: 2.30016
• Sterimol/B2: 3.69734
• Sterimol/B3: 5.95101
• Sterimol/B4: 10.416
• Sterimol/L: 20.6877

Surface and Volume Properties

• Accessible surface: 762.303
• Positive charged surface: 386.142
• Negative charged surface: 376.16
• Volume: 461.375
• Hydrophobic surface: 602.6
• Hydrophilic surface: 159.703

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0