NCID-ZINC01610729

MMsINC code: MMs02261572

• Type: Neutral
• Formula: C₁₈H₁₇N₅O₅S
• SMILES: S=C1N=CNc2n(cnc12)CCCCC(=O)Nc1cc(C(O)=O)c(cc1)C(O)=O
• InChI: InChI=1/C18H17N5O5S/c24-13(22-10-4-5-11(17(25)26)12(7-10)18(27)28)3-1-2-6-23-9-21-14-15(23)19-8-20-16(14)29/h4-5,7-9H,1-3,6H2,(H,22,24)(H,25,26)(H,27,28)(H,19,20,29)

Potential Energy
Epot(MMFF94)=93.1125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.43 g/mol
• logS: -4.52411
• SlogP: 2.4842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415823
• Sterimol/B1: 2.51133
• Sterimol/B2: 3.6094
• Sterimol/B3: 4.8291
• Sterimol/B4: 6.96369
• Sterimol/L: 22.6805

Surface and Volume Properties

• Accessible surface: 675.463
• Positive charged surface: 417.184
• Negative charged surface: 258.279
• Volume: 355.75
• Hydrophobic surface: 304.272
• Hydrophilic surface: 371.191

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 1