ANALYTICONDISCOVERY-ZINC03839344

MMsINC code: MMs00026525

• Type: Neutral
• Formula: C₂₁H₂₃N₅O₄S
• SMILES: s1cccc1C(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)c1n(ccc1)C
• InChI: InChI=1/C21H23N5O4S/c1-24-7-2-4-14(24)20(29)25-8-6-13-17(25)21(30)26-11-12(10-15(26)18(27)23-13)22-19(28)16-5-3-9-31-16/h2-5,7,9,12-13,15,17H,6,8,10-11H2,1H3,(H,22,28)(H,23,27)/t12-,13-,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=179.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.512 g/mol
• logS: -2.75152
• SlogP: 0.5582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344986
• Sterimol/B1: 2.38187
• Sterimol/B2: 2.66811
• Sterimol/B3: 4.08043
• Sterimol/B4: 9.79068
• Sterimol/L: 20.0191

Surface and Volume Properties

• Accessible surface: 675.795
• Positive charged surface: 422.748
• Negative charged surface: 253.047
• Volume: 390.75
• Hydrophobic surface: 519.335
• Hydrophilic surface: 156.46

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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