ENAMINE-ZINC00636182

MMsINC code: MMs01234615

• Type: Neutral
• Formula: C₂₄H₁₉N₅O₅S
• SMILES: S(=O)(=O)(N1c2nc3c(nc2N(C1)c1ccc(cc1)C(O)=O)cccc3)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C24H19N5O5S/c1-15(30)25-17-8-12-19(13-9-17)35(33,34)29-14-28(18-10-6-16(7-11-18)24(31)32)22-23(29)27-21-5-3-2-4-20(21)26-22/h2-13H,14H2,1H3,(H,25,30)(H,31,32)

Potential Energy
Epot(MMFF94)=117.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.512 g/mol
• logS: -4.82848
• SlogP: 3.5909
• Reactive groups: 0

Topological Properties

• Globularity: 0.101878
• Sterimol/B1: 2.51657
• Sterimol/B2: 4.52153
• Sterimol/B3: 7.38361
• Sterimol/B4: 9.63886
• Sterimol/L: 19.4543

Surface and Volume Properties

• Accessible surface: 734.113
• Positive charged surface: 400.468
• Negative charged surface: 333.646
• Volume: 419.875
• Hydrophobic surface: 489.047
• Hydrophilic surface: 245.066

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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