ENAMINE-ZINC00636182

MMsINC code: MMs01234616

• Type: Ionized
• Formula: C₂₄H₁₈N₅O₅S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=83.8891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.504 g/mol
• logS: -5.08893
• SlogP: 2.2562
• Reactive groups: 0

Topological Properties

• Globularity: 0.339964
• Sterimol/B1: 2.37333
• Sterimol/B2: 2.67333
• Sterimol/B3: 8.61935
• Sterimol/B4: 10.6689
• Sterimol/L: 16.3832

Surface and Volume Properties

• Accessible surface: 711.857
• Positive charged surface: 349.612
• Negative charged surface: 362.245
• Volume: 423
• Hydrophobic surface: 471.854
• Hydrophilic surface: 240.003

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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